4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

C12H11ClN6O2 — CID 23487935

IUPAC4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN6O2/c1-2-5-14-11-10(19(20)21)12(17-7-16-11)18-9-4-3-8(13)6-15-9/h2-4,6-7H,1,5H2,(H2,14,15,16,17,18)
InChIKeyRQPVCUSPZMPGDT-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.77
Rot. Bonds6

About 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23487935) has the molecular formula C12H11ClN6O2 and a molecular weight of 306.71 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23487935
Molecular FormulaC12H11ClN6O2
Molecular Weight306.71 g/mol
Exact Mass306.06
IUPAC Name4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN6O2/c1-2-5-14-11-10(19(20)21)12(17-7-16-11)18-9-4-3-8(13)6-15-9/h2-4,6-7H,1,5H2,(H2,14,15,16,17,18)
InChIKeyRQPVCUSPZMPGDT-UHFFFAOYSA-N
XLogP2.77
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487536
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
N-(5-chloro-2-pyridinyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526793
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22527942
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 23487935) is 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is RQPVCUSPZMPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O2/c1-2-5-14-11-10(19(20)21)12(17-7-16-11)18-9-4-3-8(13)6-15-9/h2-4,6-7H,1,5H2,(H2,14,15,16,17,18).
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 306.71 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).