N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide

C14H23N5O2S — CID 135670533

IUPACN-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc(N)c(N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H23N5O2S/c1-2-19(9-6-4-3-5-7-9)10(20)8-22-14-17-12(16)11(15)13(21)18-14/h9H,2-8,15H2,1H3,(H3,16,17,18,21)
InChIKeyXVHLPQNPIUGZLE-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.21
Rot. Bonds5

About N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide

N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide (PubChem CID 135670533) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
PubChem CID135670533
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC NameN-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc(N)c(N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H23N5O2S/c1-2-19(9-6-4-3-5-7-9)10(20)8-22-14-17-12(16)11(15)13(21)18-14/h9H,2-8,15H2,1H3,(H3,16,17,18,21)
InChIKeyXVHLPQNPIUGZLE-UHFFFAOYSA-N
XLogP1.21
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide?
The IUPAC name of N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide (CID 135670533) is N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide is CCN(C(=O)CSc1nc(N)c(N)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide?
The InChIKey is XVHLPQNPIUGZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-2-19(9-6-4-3-5-7-9)10(20)8-22-14-17-12(16)11(15)13(21)18-14/h9H,2-8,15H2,1H3,(H3,16,17,18,21).
What are the key properties of N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide?
N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide has a molecular weight of 325.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 135670533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).