N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine

C14H16ClN5 — CID 172893096

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESClc1ccc(CN2CCC(Nc3ccncn3)C2)cn1
InChIInChI=1S/C14H16ClN5/c15-13-2-1-11(7-17-13)8-20-6-4-12(9-20)19-14-3-5-16-10-18-14/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,18,19)
InChIKeyXWMQUZPTVFLMTJ-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.21
Rot. Bonds4

About N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine

N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 172893096) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID172893096
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESClc1ccc(CN2CCC(Nc3ccncn3)C2)cn1
InChIInChI=1S/C14H16ClN5/c15-13-2-1-11(7-17-13)8-20-6-4-12(9-20)19-14-3-5-16-10-18-14/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,18,19)
InChIKeyXWMQUZPTVFLMTJ-UHFFFAOYSA-N
XLogP2.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 172893095
6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 172893220
N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 171994913
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172902398
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171995771
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
2-cyclopropyl-N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172900331
N-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 126887336
1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperidin-3-ol
CID 103898564
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine (CID 172893096) is N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine is Clc1ccc(CN2CCC(Nc3ccncn3)C2)cn1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is XWMQUZPTVFLMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c15-13-2-1-11(7-17-13)8-20-6-4-12(9-20)19-14-3-5-16-10-18-14/h1-3,5,7,10,12H,4,6,8-9H2,(H,16,18,19).
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 289.77 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 172893096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).