2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C42H60I4N8O4 — CID 159623493

IUPAC2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc(C)cc(=O)[nH]2)c1.CI.CI.Cc1cc(=O)[nH]c(N)n1.[3H]C(C)I.[3H]C(C)I
InChIInChI=1S/C18H22N4O2.C13H15NO.C5H7N3O.2C2H5I.2CH3I/c1-11(2)13-7-6-8-14(10-13)18(4,5)22-17(24)21-16-19-12(3)9-15(23)20-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-3-2-4(9)8-5(6)7-3;2*1-2-3;2*1-2/h6-10H,1H2,2-5H3,(H3,19,20,21,22,23,24);5-8H,1H2,2-4H3;2H,1H3,(H3,6,7,8,9);2*2H2,1H3;2*1H3/i;;;2*2T;;
InChIKeyMOEQIXRWURZMNJ-PLDWMFDOSA-N
MW1252.63 g/mol
LogP11.10
Rot. Bonds7

About 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 159623493) has the molecular formula C42H60I4N8O4 and a molecular weight of 1252.63 g/mol. Its IUPAC name is 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID159623493
Molecular FormulaC42H60I4N8O4
Molecular Weight1252.63 g/mol
Exact Mass1252.11
IUPAC Name2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc(C)cc(=O)[nH]2)c1.CI.CI.Cc1cc(=O)[nH]c(N)n1.[3H]C(C)I.[3H]C(C)I
InChIInChI=1S/C18H22N4O2.C13H15NO.C5H7N3O.2C2H5I.2CH3I/c1-11(2)13-7-6-8-14(10-13)18(4,5)22-17(24)21-16-19-12(3)9-15(23)20-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-3-2-4(9)8-5(6)7-3;2*1-2-3;2*1-2/h6-10H,1H2,2-5H3,(H3,19,20,21,22,23,24);5-8H,1H2,2-4H3;2H,1H3,(H3,6,7,8,9);2*2H2,1H3;2*1H3/i;;;2*2T;;
InChIKeyMOEQIXRWURZMNJ-PLDWMFDOSA-N
XLogP11.10
TPSA188.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.63
LogP ≤ 511.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 159623493) is 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc(C)cc(=O)[nH]2)c1.CI.CI.Cc1cc(=O)[nH]c(N)n1.[3H]C(C)I.[3H]C(C)I.
What is the InChIKey of 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is MOEQIXRWURZMNJ-PLDWMFDOSA-N. The full InChI is InChI=1S/C18H22N4O2.C13H15NO.C5H7N3O.2C2H5I.2CH3I/c1-11(2)13-7-6-8-14(10-13)18(4,5)22-17(24)21-16-19-12(3)9-15(23)20-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-3-2-4(9)8-5(6)7-3;2*1-2-3;2*1-2/h6-10H,1H2,2-5H3,(H3,19,20,21,22,23,24);5-8H,1H2,2-4H3;2H,1H3,(H3,6,7,8,9);2*2H2,1H3;2*1H3/i;;;2*2T;;.
What are the key properties of 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 1252.63 g/mol, XLogP of 11.10, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 159623493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).