5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C22H23N7O — CID 11773987

IUPAC5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ncc[nH]3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C22H23N7O/c23-21-20(16-6-8-17(9-7-16)27-12-19-25-10-11-26-19)18(28-22(24)29-21)14-30-13-15-4-2-1-3-5-15/h1-11,27H,12-14H2,(H,25,26)(H4,23,24,28,29)
InChIKeyRYBGEEWJIRMAKI-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.36
Rot. Bonds8

About 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11773987) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11773987
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ncc[nH]3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C22H23N7O/c23-21-20(16-6-8-17(9-7-16)27-12-19-25-10-11-26-19)18(28-22(24)29-21)14-30-13-15-4-2-1-3-5-15/h1-11,27H,12-14H2,(H,25,26)(H4,23,24,28,29)
InChIKeyRYBGEEWJIRMAKI-UHFFFAOYSA-N
XLogP3.36
TPSA127.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(aminomethyl)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11660043
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
CID 11178863
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
CID 11155398
5-[4-[(4-methylphenyl)methylamino]phenyl]-4-(phenylmethoxymethyl)pyrimidin-2-amine
CID 70830445
6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
CID 11431274
5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 176543689
N-(1H-imidazol-2-ylmethyl)-2-methyl-3-phenylmethoxypropan-1-amine
CID 119111767
6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
CID 11454617
4-fluoro-N-(1H-imidazol-2-ylmethyl)-3-methylaniline
CID 62809674
6-(5-phenoxypentyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155532752
2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79893532

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11773987) is 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ncc[nH]3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is RYBGEEWJIRMAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c23-21-20(16-6-8-17(9-7-16)27-12-19-25-10-11-26-19)18(28-22(24)29-21)14-30-13-15-4-2-1-3-5-15/h1-11,27H,12-14H2,(H,25,26)(H4,23,24,28,29).
What are the key properties of 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11773987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).