1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea

C18H31N7O2 — CID 137021786

IUPAC1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea
SMILESCCCN(C)/C(C)=N/C(C)=N/CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C18H31N7O2/c1-6-11-25(5)15(4)22-14(3)19-9-7-8-10-20-18(27)24-17-21-13(2)12-16(26)23-17/h12H,6-11H2,1-5H3,(H3,20,21,23,24,26,27)/b19-14+,22-15+
InChIKeySVBNORYPFSNAMD-FJSVVLRPSA-N
MW377.49 g/mol
LogP2.16
Rot. Bonds8

About 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea (PubChem CID 137021786) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea.

Molecular Properties

Compound Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea
PubChem CID137021786
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea
SMILESCCCN(C)/C(C)=N/C(C)=N/CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C18H31N7O2/c1-6-11-25(5)15(4)22-14(3)19-9-7-8-10-20-18(27)24-17-21-13(2)12-16(26)23-17/h12H,6-11H2,1-5H3,(H3,20,21,23,24,26,27)/b19-14+,22-15+
InChIKeySVBNORYPFSNAMD-FJSVVLRPSA-N
XLogP2.16
TPSA114.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea?
The IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea (CID 137021786) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea.
What is the SMILES notation for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea?
The canonical SMILES for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea is CCCN(C)/C(C)=N/C(C)=N/CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea?
The InChIKey is SVBNORYPFSNAMD-FJSVVLRPSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-6-11-25(5)15(4)22-14(3)19-9-7-8-10-20-18(27)24-17-21-13(2)12-16(26)23-17/h12H,6-11H2,1-5H3,(H3,20,21,23,24,26,27)/b19-14+,22-15+.
What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea?
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea has a molecular weight of 377.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea is sourced from PubChem (CID 137021786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).