N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C22H23N5O — CID 122185731

IUPACN-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1
InChIInChI=1S/C22H23N5O/c1-14(2)27-15(3)24-20-10-5-16(13-21(20)27)19-11-12-23-22(26-19)25-17-6-8-18(28-4)9-7-17/h5-14H,1-4H3,(H,23,25,26)
InChIKeyKEBMLXBFCRPVRB-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.13
Rot. Bonds5

About N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 122185731) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID122185731
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1
InChIInChI=1S/C22H23N5O/c1-14(2)27-15(3)24-20-10-5-16(13-21(20)27)19-11-12-23-22(26-19)25-17-6-8-18(28-4)9-7-17/h5-14H,1-4H3,(H,23,25,26)
InChIKeyKEBMLXBFCRPVRB-UHFFFAOYSA-N
XLogP5.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 122185731) is N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is COc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is KEBMLXBFCRPVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14(2)27-15(3)24-20-10-5-16(13-21(20)27)19-11-12-23-22(26-19)25-17-6-8-18(28-4)9-7-17/h5-14H,1-4H3,(H,23,25,26).
What are the key properties of N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 373.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 122185731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).