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

C21H23N5O2 — CID 11314908

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C21H23N5O2/c1-2-18(27)24-16-10-8-15(9-11-16)19-17(25-21(23)26-20(19)22)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,24,27)(H4,22,23,25,26)
InChIKeyABCMLBFIEBJOLA-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.37
Rot. Bonds7

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

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide (PubChem CID 11314908) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
PubChem CID11314908
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C21H23N5O2/c1-2-18(27)24-16-10-8-15(9-11-16)19-17(25-21(23)26-20(19)22)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,24,27)(H4,22,23,25,26)
InChIKeyABCMLBFIEBJOLA-UHFFFAOYSA-N
XLogP3.37
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.37
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]propanamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide (CID 11314908) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
The InChIKey is ABCMLBFIEBJOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-18(27)24-16-10-8-15(9-11-16)19-17(25-21(23)26-20(19)22)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,24,27)(H4,22,23,25,26).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide has a molecular weight of 377.45 g/mol, XLogP of 3.37, 7 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]propanamide is sourced from PubChem (CID 11314908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).