1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea

C22H32N6O3 — CID 68979415

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea
SMILESCOc1ccc(NC(=O)NC2CCC(Nc3cc(N(C)C)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C22H32N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-6-8-16(9-7-15)26-22(29)27-17-10-11-18(30-4)19(12-17)31-5/h10-13,15-16H,6-9H2,1-5H3,(H,23,24,25)(H2,26,27,29)
InChIKeyHZIWPAXFIOOYIP-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.41
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea

1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea (PubChem CID 68979415) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea
PubChem CID68979415
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea
SMILESCOc1ccc(NC(=O)NC2CCC(Nc3cc(N(C)C)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C22H32N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-6-8-16(9-7-15)26-22(29)27-17-10-11-18(30-4)19(12-17)31-5/h10-13,15-16H,6-9H2,1-5H3,(H,23,24,25)(H2,26,27,29)
InChIKeyHZIWPAXFIOOYIP-UHFFFAOYSA-N
XLogP3.41
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea with MolForge

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Related Compounds

[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 68977621
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea
CID 11654518
1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea
CID 87643521
N-(3-chloro-4-methoxyphenyl)-6-(cyclopropylamino)-2-methylpyrimidine-4-carboxamide
CID 109360889
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-carboxamide
CID 141223776
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
N-[3-(cyclopropylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 47127639
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
6-(cyclopropylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109360895
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
CID 141223961
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 141223813

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea (CID 68979415) is 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea is COc1ccc(NC(=O)NC2CCC(Nc3cc(N(C)C)nc(C)n3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea?
The InChIKey is HZIWPAXFIOOYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-6-8-16(9-7-15)26-22(29)27-17-10-11-18(30-4)19(12-17)31-5/h10-13,15-16H,6-9H2,1-5H3,(H,23,24,25)(H2,26,27,29).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea?
1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea has a molecular weight of 428.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 68979415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).