1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea

C20H28FN7O2 — CID 166628048

IUPAC1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)N(C)c1cc(N)ncn1
InChIInChI=1S/C20H28FN7O2/c1-12-8-13(21)15(26-18(29)23-7-6-20(2,3)4)9-14(12)27-19(30)28(5)17-10-16(22)24-11-25-17/h8-11H,6-7H2,1-5H3,(H,27,30)(H2,22,24,25)(H2,23,26,29)
InChIKeyMKBZBPSOGSNHLZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.73
Rot. Bonds5

About 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea

1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea (PubChem CID 166628048) has the molecular formula C20H28FN7O2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea
PubChem CID166628048
Molecular FormulaC20H28FN7O2
Molecular Weight417.49 g/mol
Exact Mass417.23
IUPAC Name1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)N(C)c1cc(N)ncn1
InChIInChI=1S/C20H28FN7O2/c1-12-8-13(21)15(26-18(29)23-7-6-20(2,3)4)9-14(12)27-19(30)28(5)17-10-16(22)24-11-25-17/h8-11H,6-7H2,1-5H3,(H,27,30)(H2,22,24,25)(H2,23,26,29)
InChIKeyMKBZBPSOGSNHLZ-UHFFFAOYSA-N
XLogP3.73
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 156596352
1-(3,3-Dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea
CID 166635539
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 15941247
1-(4-Fluorophenyl)-3-propan-2-yl-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 44412901
1-(4-Fluorophenyl)-1-(2-isopropylamino-pyrimidin-4-yl)-3-pyridin-4-ylmethyl-urea
CID 44413030
1-(2,5-Dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea
CID 44525966
1-[3-[4-(Dimethylamino)pyrimidin-2-yl]phenyl]-3-(3-fluorophenyl)urea
CID 137654441
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 44412989
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}acetamide
CID 25138212
1-(2-((4-(Dimethylamino)-6-methylpyrimidin-2-yl)amino)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45502833
4-[2-(4-Fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134793660
1-[3-[4-(Dimethylamino)pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
CID 137658088

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea?
The IUPAC name of 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea (CID 166628048) is 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea?
The canonical SMILES for 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)N(C)c1cc(N)ncn1.
What is the InChIKey of 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea?
The InChIKey is MKBZBPSOGSNHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O2/c1-12-8-13(21)15(26-18(29)23-7-6-20(2,3)4)9-14(12)27-19(30)28(5)17-10-16(22)24-11-25-17/h8-11H,6-7H2,1-5H3,(H,27,30)(H2,22,24,25)(H2,23,26,29).
What are the key properties of 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea?
1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea has a molecular weight of 417.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyrimidin-4-yl)-3-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]-1-methylurea is sourced from PubChem (CID 166628048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).