4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene

C27H22Cl6N8O2 — CID 158730442

IUPAC4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene
SMILESNc1nc(Cl)cc(C2CC2)n1.O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Cl)cc(C2CC2)n1.O=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl3N4O.C7H8ClN3.C6H3Cl2NO/c15-9-4-3-8(5-10(9)16)18-14(22)21-13-19-11(7-1-2-7)6-12(17)20-13;8-6-3-5(4-1-2-4)10-7(9)11-6;7-5-2-1-4(9-10)3-6(5)8/h3-7H,1-2H2,(H2,18,19,20,21,22);3-4H,1-2H2,(H2,9,10,11);1-3H
InChIKeyILALTMWYNGFNAR-UHFFFAOYSA-N
MW703.25 g/mol
LogP9.94
Rot. Bonds5

About 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene

4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene (PubChem CID 158730442) has the molecular formula C27H22Cl6N8O2 and a molecular weight of 703.25 g/mol. Its IUPAC name is 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene.

Molecular Properties

Compound Name4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene
PubChem CID158730442
Molecular FormulaC27H22Cl6N8O2
Molecular Weight703.25 g/mol
Exact Mass700.00
IUPAC Name4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene
SMILESNc1nc(Cl)cc(C2CC2)n1.O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Cl)cc(C2CC2)n1.O=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl3N4O.C7H8ClN3.C6H3Cl2NO/c15-9-4-3-8(5-10(9)16)18-14(22)21-13-19-11(7-1-2-7)6-12(17)20-13;8-6-3-5(4-1-2-4)10-7(9)11-6;7-5-2-1-4(9-10)3-6(5)8/h3-7H,1-2H2,(H2,18,19,20,21,22);3-4H,1-2H2,(H2,9,10,11);1-3H
InChIKeyILALTMWYNGFNAR-UHFFFAOYSA-N
XLogP9.94
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene with MolForge

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Related Compounds

1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea
CID 158171276
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
CID 160817652
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
1-(3-amino-4-bromophenyl)-3-(3,4-dichlorophenyl)urea
CID 79767592
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951
1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
CID 122507220
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-amino-4-ethylphenyl)-3-(3,4-dichlorophenyl)urea
CID 43551526
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-naphthalen-2-ylurea
CID 134284631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene?
The IUPAC name of 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene (CID 158730442) is 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene.
What is the SMILES notation for 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene?
The canonical SMILES for 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene is Nc1nc(Cl)cc(C2CC2)n1.O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Cl)cc(C2CC2)n1.O=Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene?
The InChIKey is ILALTMWYNGFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O.C7H8ClN3.C6H3Cl2NO/c15-9-4-3-8(5-10(9)16)18-14(22)21-13-19-11(7-1-2-7)6-12(17)20-13;8-6-3-5(4-1-2-4)10-7(9)11-6;7-5-2-1-4(9-10)3-6(5)8/h3-7H,1-2H2,(H2,18,19,20,21,22);3-4H,1-2H2,(H2,9,10,11);1-3H.
What are the key properties of 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene?
4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene has a molecular weight of 703.25 g/mol, XLogP of 9.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene is sourced from PubChem (CID 158730442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).