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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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).