N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide

C27H27N5O2 — CID 11751384

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H27N5O2/c28-26-25(23(31-27(29)32-26)18-34-17-20-9-5-2-6-10-20)21-12-14-22(15-13-21)30-24(33)16-11-19-7-3-1-4-8-19/h1-10,12-15H,11,16-18H2,(H,30,33)(H4,28,29,31,32)
InChIKeyPAJCBTPKTYHKAX-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.60
Rot. Bonds9

About N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide (PubChem CID 11751384) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide
PubChem CID11751384
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H27N5O2/c28-26-25(23(31-27(29)32-26)18-34-17-20-9-5-2-6-10-20)21-12-14-22(15-13-21)30-24(33)16-11-19-7-3-1-4-8-19/h1-10,12-15H,11,16-18H2,(H,30,33)(H4,28,29,31,32)
InChIKeyPAJCBTPKTYHKAX-UHFFFAOYSA-N
XLogP4.60
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11340044
6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11476589
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide
CID 11349789
Abbott 14c
CID 11441554
1-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-3-propan-2-ylurea
CID 11154001
4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}benzonitrile
CID 11154823
6-[(Benzyloxy)methyl]-5-{4-[(2,2-dimethylpropyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11176805
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-2-(thiophen-3-yl)acetamide
CID 11178309
2,4-Diaminopyrimidine-based antagonist, 13c
CID 11211892
N-benzyl-N'-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)urea
CID 11248021
5-[4-(Benzylamino)phenyl]-6-[(benzyloxy)methyl]pyrimidine-2,4-diamine
CID 11281346
6-Benzyloxymethyl-5-[4-(4-chloro-benzylamino)-phenyl]-pyrimidine-2,4-diamine
CID 11282247

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide (CID 11751384) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide is Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide?
The InChIKey is PAJCBTPKTYHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c28-26-25(23(31-27(29)32-26)18-34-17-20-9-5-2-6-10-20)21-12-14-22(15-13-21)30-24(33)16-11-19-7-3-1-4-8-19/h1-10,12-15H,11,16-18H2,(H,30,33)(H4,28,29,31,32).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide has a molecular weight of 453.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 11751384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).