5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine

C28H29N5O — CID 174725088

IUPAC5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCN(c3ccccc3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29N5O/c29-27-26(22-11-13-25(14-12-22)34-24-9-5-2-6-10-24)28(32-20-31-27)30-19-21-15-17-33(18-16-21)23-7-3-1-4-8-23/h1-14,20-21H,15-19H2,(H3,29,30,31,32)
InChIKeyPVQOFISWIGNUTF-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.85
Rot. Bonds7

About 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine

5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 174725088) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
PubChem CID174725088
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCN(c3ccccc3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29N5O/c29-27-26(22-11-13-25(14-12-22)34-24-9-5-2-6-10-24)28(32-20-31-27)30-19-21-15-17-33(18-16-21)23-7-3-1-4-8-23/h1-14,20-21H,15-19H2,(H3,29,30,31,32)
InChIKeyPVQOFISWIGNUTF-UHFFFAOYSA-N
XLogP5.85
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine 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

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 71113572
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71093039
ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 154695660
tert-butyl 4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 170993433
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 126455519
1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine (CID 174725088) is 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine is Nc1ncnc(NCC2CCN(c3ccccc3)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is PVQOFISWIGNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c29-27-26(22-11-13-25(14-12-22)34-24-9-5-2-6-10-24)28(32-20-31-27)30-19-21-15-17-33(18-16-21)23-7-3-1-4-8-23/h1-14,20-21H,15-19H2,(H3,29,30,31,32).
What are the key properties of 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine?
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 451.57 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 174725088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).