2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide

C22H23N5O3 — CID 155524798

IUPAC2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
SMILESCCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIInChI=1S/C22H23N5O3/c1-2-30-20-4-3-6-24-19(20)9-15-8-16(11-23-10-15)21-25-12-17(13-26-21)22(28)27-18-5-7-29-14-18/h3-4,6,8,10-13,18H,2,5,7,9,14H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyQYZQUQSZHMZLED-SFHVURJKSA-N
MW405.46 g/mol
LogP2.44
Rot. Bonds7

About 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide

2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 155524798) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
PubChem CID155524798
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
SMILESCCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIInChI=1S/C22H23N5O3/c1-2-30-20-4-3-6-24-19(20)9-15-8-16(11-23-10-15)21-25-12-17(13-26-21)22(28)27-18-5-7-29-14-18/h3-4,6,8,10-13,18H,2,5,7,9,14H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyQYZQUQSZHMZLED-SFHVURJKSA-N
XLogP2.44
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide (CID 155524798) is 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide is CCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1.
What is the InChIKey of 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is QYZQUQSZHMZLED-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-30-20-4-3-6-24-19(20)9-15-8-16(11-23-10-15)21-25-12-17(13-26-21)22(28)27-18-5-7-29-14-18/h3-4,6,8,10-13,18H,2,5,7,9,14H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?
2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethoxy-2-pyridinyl)methyl]-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155524798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).