1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112860525

IUPAC1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCN(Cc1ccccc1)c1cc(Nc2cccc(C(C)=O)c2)ncn1
InChIInChI=1S/C21H22N4O/c1-3-25(14-17-8-5-4-6-9-17)21-13-20(22-15-23-21)24-19-11-7-10-18(12-19)16(2)26/h4-13,15H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyNKBPVHOTAXRCTA-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.45
Rot. Bonds7

About 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112860525) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112860525
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCN(Cc1ccccc1)c1cc(Nc2cccc(C(C)=O)c2)ncn1
InChIInChI=1S/C21H22N4O/c1-3-25(14-17-8-5-4-6-9-17)21-13-20(22-15-23-21)24-19-11-7-10-18(12-19)16(2)26/h4-13,15H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyNKBPVHOTAXRCTA-UHFFFAOYSA-N
XLogP4.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(N-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865016
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193394
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860541
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551
N-(3-acetylphenyl)-6-(diethylamino)pyrimidine-4-carboxamide
CID 109353333
4-N-benzyl-6-N-(2-bromophenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860538
4-N-benzyl-6-N-(3-bromophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859531
6-(3-acetylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355386
1-[4-[[6-(dipropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864526
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
6-[benzyl(ethyl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109349416

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112860525) is 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is CCN(Cc1ccccc1)c1cc(Nc2cccc(C(C)=O)c2)ncn1.
What is the InChIKey of 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is NKBPVHOTAXRCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-25(14-17-8-5-4-6-9-17)21-13-20(22-15-23-21)24-19-11-7-10-18(12-19)16(2)26/h4-13,15H,3,14H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112860525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).