2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine

C14H17ClN6O2 — CID 7509765

IUPAC2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCC[C@H](C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN6O2/c1-3-8(2)17-14-19-12(16)11(21(22)23)13(20-14)18-10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3,(H4,16,17,18,19,20)/t8-/m0/s1
InChIKeyNJSGXBGWTGCZQK-QMMMGPOBSA-N
MW336.78 g/mol
LogP3.57
Rot. Bonds6

About 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 7509765) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID7509765
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCC[C@H](C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN6O2/c1-3-8(2)17-14-19-12(16)11(21(22)23)13(20-14)18-10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3,(H4,16,17,18,19,20)/t8-/m0/s1
InChIKeyNJSGXBGWTGCZQK-QMMMGPOBSA-N
XLogP3.57
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.57
H-Bond Donors ≤ 53
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

2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3819173
2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3268515
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine (CID 7509765) is 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine is CC[C@H](C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is NJSGXBGWTGCZQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-3-8(2)17-14-19-12(16)11(21(22)23)13(20-14)18-10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3,(H4,16,17,18,19,20)/t8-/m0/s1.
What are the key properties of 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 336.78 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 7509765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).