6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine

C20H27N5 — CID 91796010

IUPAC6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine
SMILESNC1CC(c2cc(NCc3cccc(CN4CCCC4)c3)ncn2)C1
InChIInChI=1S/C20H27N5/c21-18-9-17(10-18)19-11-20(24-14-23-19)22-12-15-4-3-5-16(8-15)13-25-6-1-2-7-25/h3-5,8,11,14,17-18H,1-2,6-7,9-10,12-13,21H2,(H,22,23,24)
InChIKeyOJCAMTWVKVFQMT-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.89
Rot. Bonds6

About 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine

6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 91796010) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID91796010
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine
SMILESNC1CC(c2cc(NCc3cccc(CN4CCCC4)c3)ncn2)C1
InChIInChI=1S/C20H27N5/c21-18-9-17(10-18)19-11-20(24-14-23-19)22-12-15-4-3-5-16(8-15)13-25-6-1-2-7-25/h3-5,8,11,14,17-18H,1-2,6-7,9-10,12-13,21H2,(H,22,23,24)
InChIKeyOJCAMTWVKVFQMT-UHFFFAOYSA-N
XLogP2.89
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine (CID 91796010) is 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine is NC1CC(c2cc(NCc3cccc(CN4CCCC4)c3)ncn2)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is OJCAMTWVKVFQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c21-18-9-17(10-18)19-11-20(24-14-23-19)22-12-15-4-3-5-16(8-15)13-25-6-1-2-7-25/h3-5,8,11,14,17-18H,1-2,6-7,9-10,12-13,21H2,(H,22,23,24).
What are the key properties of 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine?
6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 337.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 91796010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).