3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea

C18H33N7O3S — CID 123905792

IUPAC3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea
SMILESCSN(C)C(=O)NC1CC(CCNCc2c[nH]c(=O)[nH]c2=O)N(CC(C)CN)C1
InChIInChI=1S/C18H33N7O3S/c1-12(7-19)10-25-11-14(22-18(28)24(2)29-3)6-15(25)4-5-20-8-13-9-21-17(27)23-16(13)26/h9,12,14-15,20H,4-8,10-11,19H2,1-3H3,(H,22,28)(H2,21,23,26,27)
InChIKeyHNTQKJLVYHBCTD-UHFFFAOYSA-N
MW427.58 g/mol
LogP-0.50
Rot. Bonds10

About 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea

3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea (PubChem CID 123905792) has the molecular formula C18H33N7O3S and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea.

Molecular Properties

Compound Name3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea
PubChem CID123905792
Molecular FormulaC18H33N7O3S
Molecular Weight427.58 g/mol
Exact Mass427.24
IUPAC Name3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea
SMILESCSN(C)C(=O)NC1CC(CCNCc2c[nH]c(=O)[nH]c2=O)N(CC(C)CN)C1
InChIInChI=1S/C18H33N7O3S/c1-12(7-19)10-25-11-14(22-18(28)24(2)29-3)6-15(25)4-5-20-8-13-9-21-17(27)23-16(13)26/h9,12,14-15,20H,4-8,10-11,19H2,1-3H3,(H,22,28)(H2,21,23,26,27)
InChIKeyHNTQKJLVYHBCTD-UHFFFAOYSA-N
XLogP-0.50
TPSA139.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea?
The IUPAC name of 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea (CID 123905792) is 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea.
What is the SMILES notation for 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea?
The canonical SMILES for 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea is CSN(C)C(=O)NC1CC(CCNCc2c[nH]c(=O)[nH]c2=O)N(CC(C)CN)C1.
What is the InChIKey of 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea?
The InChIKey is HNTQKJLVYHBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O3S/c1-12(7-19)10-25-11-14(22-18(28)24(2)29-3)6-15(25)4-5-20-8-13-9-21-17(27)23-16(13)26/h9,12,14-15,20H,4-8,10-11,19H2,1-3H3,(H,22,28)(H2,21,23,26,27).
What are the key properties of 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea?
3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea has a molecular weight of 427.58 g/mol, XLogP of -0.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-2-methylpropyl)-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]ethyl]pyrrolidin-3-yl]-1-methyl-1-methylsulfanylurea is sourced from PubChem (CID 123905792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).