N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C13H22N4O — CID 72922056

IUPACN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCOCCCN1CCC(CNc2ccncn2)C1
InChIInChI=1S/C13H22N4O/c1-18-8-2-6-17-7-4-12(10-17)9-15-13-3-5-14-11-16-13/h3,5,11-12H,2,4,6-10H2,1H3,(H,14,15,16)
InChIKeyGDRWIFJULDUEAW-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.25
Rot. Bonds7

About N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 72922056) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID72922056
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCOCCCN1CCC(CNc2ccncn2)C1
InChIInChI=1S/C13H22N4O/c1-18-8-2-6-17-7-4-12(10-17)9-15-13-3-5-14-11-16-13/h3,5,11-12H,2,4,6-10H2,1H3,(H,14,15,16)
InChIKeyGDRWIFJULDUEAW-UHFFFAOYSA-N
XLogP1.25
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 72922056) is N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is COCCCN1CCC(CNc2ccncn2)C1.
What is the InChIKey of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is GDRWIFJULDUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-18-8-2-6-17-7-4-12(10-17)9-15-13-3-5-14-11-16-13/h3,5,11-12H,2,4,6-10H2,1H3,(H,14,15,16).
What are the key properties of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 250.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 72922056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).