6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

C16H19Cl2N5 — CID 133275239

IUPAC6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Cl)cc1N1CCC(CNc2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H19Cl2N5/c1-10-2-3-12(17)6-13(10)23-5-4-11(9-23)8-20-15-7-14(18)21-16(19)22-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H3,19,20,21,22)
InChIKeyHRRASHBGWMODCH-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.61
Rot. Bonds4

About 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 133275239) has the molecular formula C16H19Cl2N5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID133275239
Molecular FormulaC16H19Cl2N5
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Cl)cc1N1CCC(CNc2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H19Cl2N5/c1-10-2-3-12(17)6-13(10)23-5-4-11(9-23)8-20-15-7-14(18)21-16(19)22-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H3,19,20,21,22)
InChIKeyHRRASHBGWMODCH-UHFFFAOYSA-N
XLogP3.61
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 78931860
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
2-[6-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137251167
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133275214
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62511596
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
CID 133275255
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (CID 133275239) is 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is Cc1ccc(Cl)cc1N1CCC(CNc2cc(Cl)nc(N)n2)C1.
What is the InChIKey of 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HRRASHBGWMODCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5/c1-10-2-3-12(17)6-13(10)23-5-4-11(9-23)8-20-15-7-14(18)21-16(19)22-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H3,19,20,21,22).
What are the key properties of 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 352.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133275239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).