6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine

C22H20ClN5O — CID 87523530

IUPAC6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(Cc3ccccc3)nc(Cl)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C22H20ClN5O/c1-14-13-24-21(25-14)18-9-8-16(11-19(18)29-2)26-20-12-17(27-22(23)28-20)10-15-6-4-3-5-7-15/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyMNRTZSCZZFSDLX-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.17
Rot. Bonds6

About 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine

6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine (PubChem CID 87523530) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine
PubChem CID87523530
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(Cc3ccccc3)nc(Cl)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C22H20ClN5O/c1-14-13-24-21(25-14)18-9-8-16(11-19(18)29-2)26-20-12-17(27-22(23)28-20)10-15-6-4-3-5-7-15/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyMNRTZSCZZFSDLX-UHFFFAOYSA-N
XLogP5.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-phenylpyridine-2,6-diamine
CID 68631964
2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol
CID 68633058
6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
CID 68629643
N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4,6-di(propan-2-yl)pyrimidin-2-amine
CID 68630492
N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 68631300
2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]propan-2-ol
CID 87371058
5-[(2-methoxyethylamino)methyl]-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,3-thiazol-2-amine
CID 87549276
1-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]piperidin-4-ol
CID 68631814
2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile
CID 87554193
8-(2,4-dichlorophenyl)-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 68736299
3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide
CID 87549428
N-[6-benzyl-2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 146588316

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine (CID 87523530) is 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine is COc1cc(Nc2cc(Cc3ccccc3)nc(Cl)n2)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine?
The InChIKey is MNRTZSCZZFSDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-14-13-24-21(25-14)18-9-8-16(11-19(18)29-2)26-20-12-17(27-22(23)28-20)10-15-6-4-3-5-7-15/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine?
6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine has a molecular weight of 405.89 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-chloro-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 87523530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).