1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea

C23H27ClN6O — CID 118559510

IUPAC1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(NC(=O)NC(C)C)cc2)nc(N)n1
InChIInChI=1S/C23H27ClN6O/c1-14(2)27-23(31)28-17-9-7-16(8-10-17)11-12-26-21-13-20(29-22(25)30-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H2,27,28,31)(H3,25,26,29,30)
InChIKeyIWQKUZFUILZOEX-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.87
Rot. Bonds7

About 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea

1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea (PubChem CID 118559510) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
PubChem CID118559510
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(NC(=O)NC(C)C)cc2)nc(N)n1
InChIInChI=1S/C23H27ClN6O/c1-14(2)27-23(31)28-17-9-7-16(8-10-17)11-12-26-21-13-20(29-22(25)30-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H2,27,28,31)(H3,25,26,29,30)
InChIKeyIWQKUZFUILZOEX-UHFFFAOYSA-N
XLogP4.87
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylpropyl N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate
CID 118559536
N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]morpholine-4-carboxamide
CID 118559295
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 118559395
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea (CID 118559510) is 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(NC(=O)NC(C)C)cc2)nc(N)n1.
What is the InChIKey of 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea?
The InChIKey is IWQKUZFUILZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-14(2)27-23(31)28-17-9-7-16(8-10-17)11-12-26-21-13-20(29-22(25)30-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H2,27,28,31)(H3,25,26,29,30).
What are the key properties of 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea?
1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea has a molecular weight of 438.96 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 118559510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).