1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea

C21H31N7O — CID 70675104

IUPAC1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea
SMILESCc1nc(Nc2cccc(NC(=O)NCC(C)C)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H31N7O/c1-15(2)14-22-21(29)26-18-7-5-6-17(12-18)25-19-13-20(24-16(3)23-19)28-10-8-27(4)9-11-28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H2,22,26,29)(H,23,24,25)
InChIKeyNKYUDLDXXPDEOB-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.06
Rot. Bonds6

About 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea

1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea (PubChem CID 70675104) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea
PubChem CID70675104
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea
SMILESCc1nc(Nc2cccc(NC(=O)NCC(C)C)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H31N7O/c1-15(2)14-22-21(29)26-18-7-5-6-17(12-18)25-19-13-20(24-16(3)23-19)28-10-8-27(4)9-11-28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H2,22,26,29)(H,23,24,25)
InChIKeyNKYUDLDXXPDEOB-UHFFFAOYSA-N
XLogP3.06
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674991
1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
CID 70674867
2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 70674176
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
1-cyclohexyl-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674637
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 99968449
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193417

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea (CID 70675104) is 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea is Cc1nc(Nc2cccc(NC(=O)NCC(C)C)c2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea?
The InChIKey is NKYUDLDXXPDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-15(2)14-22-21(29)26-18-7-5-6-17(12-18)25-19-13-20(24-16(3)23-19)28-10-8-27(4)9-11-28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H2,22,26,29)(H,23,24,25).
What are the key properties of 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea?
1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea has a molecular weight of 397.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 70675104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).