methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate

C23H22ClN3O2 — CID 127037505

IUPACmethyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2/c1-14-25-21(16-10-11-19(24)18(12-16)23(28)29-2)13-22(26-14)27-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,26,27)/t20-/m1/s1
InChIKeyDNDBNODFQGVCGR-HXUWFJFHSA-N
MW407.90 g/mol
LogP5.38
Rot. Bonds4

About methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate

methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate (PubChem CID 127037505) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate
PubChem CID127037505
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Namemethyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2/c1-14-25-21(16-10-11-19(24)18(12-16)23(28)29-2)13-22(26-14)27-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,26,27)/t20-/m1/s1
InChIKeyDNDBNODFQGVCGR-HXUWFJFHSA-N
XLogP5.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
2-Chloro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl)-benzoic acid ethyl ester
CID 11619108
Methyl 4-{[2-(2-chlorophenyl)quinazolin-4-yl]amino}benzoate
CID 1562523
2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 127035201
2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide
CID 70977180
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
Methyl 3-(((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)methyl)benzoate
CID 118916052
Ethyl 4-{[(4-chlorophenyl)methyl]amino}-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 6621023
Ethyl 4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoate
CID 44370581
Butyl 4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoate
CID 44370605
[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol
CID 127035518
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl]-benzoic acid
CID 57636021

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate (CID 127037505) is methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate?
The InChIKey is DNDBNODFQGVCGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-14-25-21(16-10-11-19(24)18(12-16)23(28)29-2)13-22(26-14)27-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,26,27)/t20-/m1/s1.
What are the key properties of methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate?
methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate has a molecular weight of 407.90 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 127037505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).