4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine

C20H27N5O2 — CID 126430353

IUPAC4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine
SMILESNc1nc([C@@H]2CCOC2)cc(N2CCN(CCOc3ccccc3)CC2)n1
InChIInChI=1S/C20H27N5O2/c21-20-22-18(16-6-12-26-15-16)14-19(23-20)25-9-7-24(8-10-25)11-13-27-17-4-2-1-3-5-17/h1-5,14,16H,6-13,15H2,(H2,21,22,23)/t16-/m1/s1
InChIKeyWRHCWCHWBKORNT-MRXNPFEDSA-N
MW369.47 g/mol
LogP1.76
Rot. Bonds6

About 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine

4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine (PubChem CID 126430353) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine
PubChem CID126430353
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine
SMILESNc1nc([C@@H]2CCOC2)cc(N2CCN(CCOc3ccccc3)CC2)n1
InChIInChI=1S/C20H27N5O2/c21-20-22-18(16-6-12-26-15-16)14-19(23-20)25-9-7-24(8-10-25)11-13-27-17-4-2-1-3-5-17/h1-5,14,16H,6-13,15H2,(H2,21,22,23)/t16-/m1/s1
InChIKeyWRHCWCHWBKORNT-MRXNPFEDSA-N
XLogP1.76
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine (CID 126430353) is 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine is Nc1nc([C@@H]2CCOC2)cc(N2CCN(CCOc3ccccc3)CC2)n1.
What is the InChIKey of 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is WRHCWCHWBKORNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O2/c21-20-22-18(16-6-12-26-15-16)14-19(23-20)25-9-7-24(8-10-25)11-13-27-17-4-2-1-3-5-17/h1-5,14,16H,6-13,15H2,(H2,21,22,23)/t16-/m1/s1.
What are the key properties of 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine?
4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 369.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 126430353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).