1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one

C26H31N5O — CID 27505671

IUPAC1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O/c1-20-11-13-23(14-12-20)28-24-19-21(2)27-26(29-24)31-17-15-30(16-18-31)25(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-14,19H,6,9-10,15-18H2,1-2H3,(H,27,28,29)
InChIKeyLQTMQHCDAGYYSV-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one

1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 27505671) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID27505671
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O/c1-20-11-13-23(14-12-20)28-24-19-21(2)27-26(29-24)31-17-15-30(16-18-31)25(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-14,19H,6,9-10,15-18H2,1-2H3,(H,27,28,29)
InChIKeyLQTMQHCDAGYYSV-UHFFFAOYSA-N
XLogP4.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122346416
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
2-[2-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122346449
(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 41129335
2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122346354
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one (CID 27505671) is 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one is Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is LQTMQHCDAGYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-20-11-13-23(14-12-20)28-24-19-21(2)27-26(29-24)31-17-15-30(16-18-31)25(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-14,19H,6,9-10,15-18H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 27505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).