4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

C19H31N5O — CID 66903556

IUPAC4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(C3CCOCC3)C2)n1
InChIInChI=1S/C19H31N5O/c1-2-4-11-23(10-3-1)18-5-9-20-19(22-18)21-16-6-12-24(15-16)17-7-13-25-14-8-17/h5,9,16-17H,1-4,6-8,10-15H2,(H,20,21,22)
InChIKeyKVANIJOJMPLLGD-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.52
Rot. Bonds4

About 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903556) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66903556
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(C3CCOCC3)C2)n1
InChIInChI=1S/C19H31N5O/c1-2-4-11-23(10-3-1)18-5-9-20-19(22-18)21-16-6-12-24(15-16)17-7-13-25-14-8-17/h5,9,16-17H,1-4,6-8,10-15H2,(H,20,21,22)
InChIKeyKVANIJOJMPLLGD-UHFFFAOYSA-N
XLogP2.52
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 66903556) is 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(NC2CCN(C3CCOCC3)C2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is KVANIJOJMPLLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-2-4-11-23(10-3-1)18-5-9-20-19(22-18)21-16-6-12-24(15-16)17-7-13-25-14-8-17/h5,9,16-17H,1-4,6-8,10-15H2,(H,20,21,22).
What are the key properties of 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 345.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).