1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea

C17H20Cl2N6O — CID 122507220

IUPAC1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N6O/c1-10-7-15(22-12-3-2-6-20-9-12)24-16(21-10)25-17(26)23-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,20H,2-3,6,9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyHYMXJPDZSZEZLR-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.90
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea

1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (PubChem CID 122507220) has the molecular formula C17H20Cl2N6O and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
PubChem CID122507220
Molecular FormulaC17H20Cl2N6O
Molecular Weight395.29 g/mol
Exact Mass394.11
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N6O/c1-10-7-15(22-12-3-2-6-20-9-12)24-16(21-10)25-17(26)23-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,20H,2-3,6,9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyHYMXJPDZSZEZLR-UHFFFAOYSA-N
XLogP3.90
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine
CID 122489224
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
CID 90077126
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
CID 161285929
2-N-(2-methoxyethyl)-6-methyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 110277893
2-chloro-6-methyl-N-[(3R)-pyrrolidin-3-yl]pyrimidin-4-amine
CID 71638529
6-N-cyclobutyl-2-methyl-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 115266503
1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea
CID 90077020
6-(cyclopropylamino)-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109360943
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (CID 122507220) is 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is Cc1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The InChIKey is HYMXJPDZSZEZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6O/c1-10-7-15(22-12-3-2-6-20-9-12)24-16(21-10)25-17(26)23-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,20H,2-3,6,9H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea has a molecular weight of 395.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 122507220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).