2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine

C15H23N5O2S — CID 169441065

IUPAC2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
SMILES[2H]C1([2H])CC(Nc2nc(SC)nc(NC3CC([2H])([2H])C([2H])([2H])C3)c2[N+](=O)[O-])CC1([2H])[2H]
InChIInChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)/i2D2,3D2,4D2,5D2
InChIKeyGSGVDKOCBKBMGG-UDCOFZOWSA-N
MW345.50 g/mol
LogP3.82
Rot. Bonds6

About 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine

2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine (PubChem CID 169441065) has the molecular formula C15H23N5O2S and a molecular weight of 345.50 g/mol. Its IUPAC name is 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
PubChem CID169441065
Molecular FormulaC15H23N5O2S
Molecular Weight345.50 g/mol
Exact Mass345.21
IUPAC Name2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
SMILES[2H]C1([2H])CC(Nc2nc(SC)nc(NC3CC([2H])([2H])C([2H])([2H])C3)c2[N+](=O)[O-])CC1([2H])[2H]
InChIInChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)/i2D2,3D2,4D2,5D2
InChIKeyGSGVDKOCBKBMGG-UDCOFZOWSA-N
XLogP3.82
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine
CID 15603071
6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82459091
4-N,6-N-dicyclopentyl-5-nitro-2-phenylpyrimidine-4,6-diamine
CID 10785195
6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458974
6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 21400900
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454688
2-chloro-6-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyrimidin-4-amine
CID 114043150
2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82456948
N-cyclopentyl-2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454720
4-N-cyclopentyl-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480950
N-cyclopentyl-6-methoxy-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457012

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine (CID 169441065) is 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine is [2H]C1([2H])CC(Nc2nc(SC)nc(NC3CC([2H])([2H])C([2H])([2H])C3)c2[N+](=O)[O-])CC1([2H])[2H].
What is the InChIKey of 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine?
The InChIKey is GSGVDKOCBKBMGG-UDCOFZOWSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)/i2D2,3D2,4D2,5D2.
What are the key properties of 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine?
2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine has a molecular weight of 345.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 169441065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).