N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine

C12H12ClN3 — CID 65029159

IUPACN-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C12H12ClN3/c1-9-14-7-6-12(15-9)16-11-4-2-10(8-13)3-5-11/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeyKGSNWRHKMRLUJY-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.27
Rot. Bonds3

About N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine

N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine (PubChem CID 65029159) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
PubChem CID65029159
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC NameN-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C12H12ClN3/c1-9-14-7-6-12(15-9)16-11-4-2-10(8-13)3-5-11/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeyKGSNWRHKMRLUJY-UHFFFAOYSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
ethane;2-methyl-N-phenylpyrimidin-4-amine
CID 90727503
2-methyl-N-phosphanylpyrimidin-4-amine
CID 59105384
N-(4-chloropyrimidin-2-yl)-2-methylpyrimidin-4-amine
CID 118237983
2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 143930397
N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine
CID 112639276
2-methyl-5-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
CID 159435212
2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780741
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152
2-N-ethyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80761602
4,5-dichloro-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine
CID 129053112

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine (CID 65029159) is N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2ccc(CCl)cc2)n1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine?
The InChIKey is KGSNWRHKMRLUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-9-14-7-6-12(15-9)16-11-4-2-10(8-13)3-5-11/h2-7H,8H2,1H3,(H,14,15,16).
What are the key properties of N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine?
N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine has a molecular weight of 233.70 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 65029159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).