2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine

C12H13ClN6O2 — CID 21077470

IUPAC2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(Cl)c(CN)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-15-11-10(19(20)21)6-16-12(18-11)17-8-2-3-9(13)7(4-8)5-14/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyUALACJPKYUGBMU-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.28
Rot. Bonds5

About 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine

2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 21077470) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID21077470
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(Cl)c(CN)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-15-11-10(19(20)21)6-16-12(18-11)17-8-2-3-9(13)7(4-8)5-14/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyUALACJPKYUGBMU-UHFFFAOYSA-N
XLogP2.28
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.28
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

N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 21077484
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 21077398
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
3-(aminomethyl)-N-methyl-4-nitroaniline
CID 82503839
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
CID 21077436
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine (CID 21077470) is 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine is CNc1nc(Nc2ccc(Cl)c(CN)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is UALACJPKYUGBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-15-11-10(19(20)21)6-16-12(18-11)17-8-2-3-9(13)7(4-8)5-14/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine?
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 308.73 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).