4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one

C18H29N7O3 — CID 118018104

IUPAC4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one
SMILESCC(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO
InChIInChI=1S/C18H29N7O3/c1-10(3-5-12-15(19)24-17(21)25-16(12)20)2-4-11-13(6-8-26)22-18(28)23-14(11)7-9-27/h10,26-27H,2-9H2,1H3,(H,22,23,28)(H6,19,20,21,24,25)
InChIKeyGCYSIKMVNLJHTR-UHFFFAOYSA-N
MW391.48 g/mol
LogP-0.42
Rot. Bonds10

About 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one

4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one (PubChem CID 118018104) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one
PubChem CID118018104
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC Name4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one
SMILESCC(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO
InChIInChI=1S/C18H29N7O3/c1-10(3-5-12-15(19)24-17(21)25-16(12)20)2-4-11-13(6-8-26)22-18(28)23-14(11)7-9-27/h10,26-27H,2-9H2,1H3,(H,22,23,28)(H6,19,20,21,24,25)
InChIKeyGCYSIKMVNLJHTR-UHFFFAOYSA-N
XLogP-0.42
TPSA190.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one (CID 118018104) is 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one is CC(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO.
What is the InChIKey of 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one?
The InChIKey is GCYSIKMVNLJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3/c1-10(3-5-12-15(19)24-17(21)25-16(12)20)2-4-11-13(6-8-26)22-18(28)23-14(11)7-9-27/h10,26-27H,2-9H2,1H3,(H,22,23,28)(H6,19,20,21,24,25).
What are the key properties of 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one?
4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one has a molecular weight of 391.48 g/mol, XLogP of -0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-hydroxyethyl)-5-[3-methyl-5-(2,4,6-triaminopyrimidin-5-yl)pentyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 118018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).