(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol

C12H12Cl2N4O — CID 52569320

IUPAC(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol
SMILESNc1nc(Cl)cc(NC[C@@H](O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12Cl2N4O/c13-8-3-1-7(2-4-8)9(19)6-16-11-5-10(14)17-12(15)18-11/h1-5,9,19H,6H2,(H3,15,16,17,18)/t9-/m1/s1
InChIKeyCGMBWXKTTRTGEW-SECBINFHSA-N
MW299.16 g/mol
LogP2.51
Rot. Bonds4

About (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol

(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol (PubChem CID 52569320) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol
PubChem CID52569320
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol
SMILESNc1nc(Cl)cc(NC[C@@H](O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12Cl2N4O/c13-8-3-1-7(2-4-8)9(19)6-16-11-5-10(14)17-12(15)18-11/h1-5,9,19H,6H2,(H3,15,16,17,18)/t9-/m1/s1
InChIKeyCGMBWXKTTRTGEW-SECBINFHSA-N
XLogP2.51
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
CID 36790111
(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(3,4-difluorophenyl)ethanol
CID 36790047
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
CID 80545491
1-(4-chlorophenyl)-2-(3,4-dichloroanilino)ethanol
CID 60724810
6-chloro-4-N-(3,3-diphenylpropyl)pyrimidine-2,4-diamine
CID 100566790
(1R)-1-(4-chlorophenyl)-2-(quinoxalin-2-ylamino)ethanol
CID 38006311
5-[(2-amino-6-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 107269286
6-chloro-4-N-(2-cyclopropylpropyl)pyrimidine-2,4-diamine
CID 115591456
6-chloro-4-N-(2-ethoxypropyl)pyrimidine-2,4-diamine
CID 115658236
6-chloro-4-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 42943706
(2R)-1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-(cyclopropylmethoxy)propan-2-ol
CID 52538522
1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-(cyclopropylmethoxy)propan-2-ol
CID 47089938

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol?
The IUPAC name of (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol (CID 52569320) is (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol is Nc1nc(Cl)cc(NC[C@@H](O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol?
The InChIKey is CGMBWXKTTRTGEW-SECBINFHSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-8-3-1-7(2-4-8)9(19)6-16-11-5-10(14)17-12(15)18-11/h1-5,9,19H,6H2,(H3,15,16,17,18)/t9-/m1/s1.
What are the key properties of (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol?
(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol has a molecular weight of 299.16 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 52569320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).