(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile

C17H25N5O2 — CID 129342483

IUPAC(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCO[C@@H](C#N)C2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)16-14(4-3-8-24-16)20-15-5-6-19-17(21-15)22-7-9-23-13(10-18)11-22/h5-6,12-14,16H,3-4,7-9,11H2,1-2H3,(H,19,20,21)/t13-,14-,16-/m0/s1
InChIKeyUCNNDCHYUGQAJE-DZKIICNBSA-N
MW331.42 g/mol
LogP1.82
Rot. Bonds4

About (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile

(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile (PubChem CID 129342483) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile
PubChem CID129342483
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCO[C@@H](C#N)C2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)16-14(4-3-8-24-16)20-15-5-6-19-17(21-15)22-7-9-23-13(10-18)11-22/h5-6,12-14,16H,3-4,7-9,11H2,1-2H3,(H,19,20,21)/t13-,14-,16-/m0/s1
InChIKeyUCNNDCHYUGQAJE-DZKIICNBSA-N
XLogP1.82
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile?
The IUPAC name of (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile (CID 129342483) is (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile.
What is the SMILES notation for (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile?
The canonical SMILES for (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile is CC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCO[C@@H](C#N)C2)n1.
What is the InChIKey of (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile?
The InChIKey is UCNNDCHYUGQAJE-DZKIICNBSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)16-14(4-3-8-24-16)20-15-5-6-19-17(21-15)22-7-9-23-13(10-18)11-22/h5-6,12-14,16H,3-4,7-9,11H2,1-2H3,(H,19,20,21)/t13-,14-,16-/m0/s1.
What are the key properties of (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile?
(2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]morpholine-2-carbonitrile is sourced from PubChem (CID 129342483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).