(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide

C15H20N6O2 — CID 122290896

IUPAC(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)[C@H]2CCOC2)ncn1
InChIInChI=1S/C15H20N6O2/c1-11-16-5-6-21(11)14-8-13(19-10-20-14)17-3-4-18-15(22)12-2-7-23-9-12/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,22)(H,17,19,20)/t12-/m0/s1
InChIKeyMPYIQTTVVLYHDA-LBPRGKRZSA-N
MW316.37 g/mol
LogP0.54
Rot. Bonds6

About (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide

(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide (PubChem CID 122290896) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide
PubChem CID122290896
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)[C@H]2CCOC2)ncn1
InChIInChI=1S/C15H20N6O2/c1-11-16-5-6-21(11)14-8-13(19-10-20-14)17-3-4-18-15(22)12-2-7-23-9-12/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,22)(H,17,19,20)/t12-/m0/s1
InChIKeyMPYIQTTVVLYHDA-LBPRGKRZSA-N
XLogP0.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide (CID 122290896) is (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide is Cc1nccn1-c1cc(NCCNC(=O)[C@H]2CCOC2)ncn1.
What is the InChIKey of (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide?
The InChIKey is MPYIQTTVVLYHDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-11-16-5-6-21(11)14-8-13(19-10-20-14)17-3-4-18-15(22)12-2-7-23-9-12/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,22)(H,17,19,20)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide?
(3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide has a molecular weight of 316.37 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 122290896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).