6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C14H15Cl2N3O — CID 118129224

IUPAC6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(Cl)c2CCCl)cc1
InChIInChI=1S/C14H15Cl2N3O/c1-20-11-4-2-10(3-5-11)8-17-14-12(6-7-15)13(16)18-9-19-14/h2-5,9H,6-8H2,1H3,(H,17,18,19)
InChIKeyAYWIJMUSAAWSCA-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.53
Rot. Bonds6

About 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 118129224) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID118129224
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(Cl)c2CCCl)cc1
InChIInChI=1S/C14H15Cl2N3O/c1-20-11-4-2-10(3-5-11)8-17-14-12(6-7-15)13(16)18-9-19-14/h2-5,9H,6-8H2,1H3,(H,17,18,19)
InChIKeyAYWIJMUSAAWSCA-UHFFFAOYSA-N
XLogP3.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-6-chloro-5-propylpyrimidin-4-amine
CID 63736451
N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 134445929
3,5-dichloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 29285859
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 66368177
6-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-5-propylpyrimidin-4-amine
CID 106193512
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
2-[2,4-dichloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]acetic acid
CID 88922199
6-(4-bromophenoxy)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142658

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 118129224) is 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ncnc(Cl)c2CCCl)cc1.
What is the InChIKey of 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is AYWIJMUSAAWSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-20-11-4-2-10(3-5-11)8-17-14-12(6-7-15)13(16)18-9-19-14/h2-5,9H,6-8H2,1H3,(H,17,18,19).
What are the key properties of 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 312.20 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 118129224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).