N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide

C16H21N5O — CID 112883612

IUPACN-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCCC(C)Nc1ccnc(Nc2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C16H21N5O/c1-4-11(2)18-15-9-10-17-16(21-15)20-14-7-5-13(6-8-14)19-12(3)22/h5-11H,4H2,1-3H3,(H,19,22)(H2,17,18,20,21)
InChIKeyKNSQHNVMNXWWMY-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.39
Rot. Bonds6

About N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 112883612) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID112883612
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCCC(C)Nc1ccnc(Nc2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C16H21N5O/c1-4-11(2)18-15-9-10-17-16(21-15)20-14-7-5-13(6-8-14)19-12(3)22/h5-11H,4H2,1-3H3,(H,19,22)(H2,17,18,20,21)
InChIKeyKNSQHNVMNXWWMY-UHFFFAOYSA-N
XLogP3.39
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-butan-2-yl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112883602
2-N,4-N-di(butan-2-yl)pyrimidine-2,4-diamine
CID 112883470
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
N-[4-[[4-(3,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905832
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
N-[4-[[2-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117094486
N-[4-[[4-(diethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112899132
N-[4-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905840
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
N-[4-[[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086885

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 112883612) is N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide is CCC(C)Nc1ccnc(Nc2ccc(NC(C)=O)cc2)n1.
What is the InChIKey of N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is KNSQHNVMNXWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-11(2)18-15-9-10-17-16(21-15)20-14-7-5-13(6-8-14)19-12(3)22/h5-11H,4H2,1-3H3,(H,19,22)(H2,17,18,20,21).
What are the key properties of N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 299.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112883612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).