6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

C16H21ClN6 — CID 172893220

IUPAC6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2CCN(Cc3ccc(Cl)nc3)C2)ncn1
InChIInChI=1S/C16H21ClN6/c1-22(2)16-7-15(19-11-20-16)21-13-5-6-23(10-13)9-12-3-4-14(17)18-8-12/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyZBKDVZDNRPHVQT-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.28
Rot. Bonds5

About 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 172893220) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID172893220
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2CCN(Cc3ccc(Cl)nc3)C2)ncn1
InChIInChI=1S/C16H21ClN6/c1-22(2)16-7-15(19-11-20-16)21-13-5-6-23(10-13)9-12-3-4-14(17)18-8-12/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyZBKDVZDNRPHVQT-UHFFFAOYSA-N
XLogP2.28
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998734
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172893096
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
4-N,4-N-dimethyl-6-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 126877477
6-N-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171999428
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 172893095
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-6-methylpyrimidin-4-amine
CID 172881008
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
CID 172882389
6-N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998123
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 172893220) is 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is CN(C)c1cc(NC2CCN(Cc3ccc(Cl)nc3)C2)ncn1.
What is the InChIKey of 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is ZBKDVZDNRPHVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6/c1-22(2)16-7-15(19-11-20-16)21-13-5-6-23(10-13)9-12-3-4-14(17)18-8-12/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 332.84 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 172893220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).