6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one

C16H24N8O3 — CID 89144669

IUPAC6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one
SMILESNc1nc(N)c(CCCCc2c(CCN=O)nc(=O)[nH]c2CCO)c(N)n1
InChIInChI=1S/C16H24N8O3/c17-13-10(14(18)24-15(19)23-13)4-2-1-3-9-11(5-7-20-27)21-16(26)22-12(9)6-8-25/h25H,1-8H2,(H,21,22,26)(H6,17,18,19,23,24)
InChIKeyHNIKTZJAORXBQU-UHFFFAOYSA-N
MW376.42 g/mol
LogP-0.28
Rot. Bonds10

About 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one

6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one (PubChem CID 89144669) has the molecular formula C16H24N8O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one
PubChem CID89144669
Molecular FormulaC16H24N8O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Name6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one
SMILESNc1nc(N)c(CCCCc2c(CCN=O)nc(=O)[nH]c2CCO)c(N)n1
InChIInChI=1S/C16H24N8O3/c17-13-10(14(18)24-15(19)23-13)4-2-1-3-9-11(5-7-20-27)21-16(26)22-12(9)6-8-25/h25H,1-8H2,(H,21,22,26)(H6,17,18,19,23,24)
InChIKeyHNIKTZJAORXBQU-UHFFFAOYSA-N
XLogP-0.28
TPSA199.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one (CID 89144669) is 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one is Nc1nc(N)c(CCCCc2c(CCN=O)nc(=O)[nH]c2CCO)c(N)n1.
What is the InChIKey of 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one?
The InChIKey is HNIKTZJAORXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O3/c17-13-10(14(18)24-15(19)23-13)4-2-1-3-9-11(5-7-20-27)21-16(26)22-12(9)6-8-25/h25H,1-8H2,(H,21,22,26)(H6,17,18,19,23,24).
What are the key properties of 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one?
6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one has a molecular weight of 376.42 g/mol, XLogP of -0.28, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4-(2-nitrosoethyl)-5-[4-(2,4,6-triaminopyrimidin-5-yl)butyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 89144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).