4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide

C19H18N8O4 — CID 155435465

IUPAC4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(-c2nc(N)c(C(=O)NOCc3ncn[nH]3)c(O[C@H]3CCOC3)n2)c1
InChIInChI=1S/C19H18N8O4/c20-7-11-2-1-3-12(6-11)17-24-16(21)15(19(25-17)31-13-4-5-29-8-13)18(28)27-30-9-14-22-10-23-26-14/h1-3,6,10,13H,4-5,8-9H2,(H,27,28)(H2,21,24,25)(H,22,23,26)/t13-/m0/s1
InChIKeyCKVYHYDYBJYPBM-ZDUSSCGKSA-N
MW422.41 g/mol
LogP0.74
Rot. Bonds7

About 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide

4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide (PubChem CID 155435465) has the molecular formula C19H18N8O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
PubChem CID155435465
Molecular FormulaC19H18N8O4
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Name4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(-c2nc(N)c(C(=O)NOCc3ncn[nH]3)c(O[C@H]3CCOC3)n2)c1
InChIInChI=1S/C19H18N8O4/c20-7-11-2-1-3-12(6-11)17-24-16(21)15(19(25-17)31-13-4-5-29-8-13)18(28)27-30-9-14-22-10-23-26-14/h1-3,6,10,13H,4-5,8-9H2,(H,27,28)(H2,21,24,25)(H,22,23,26)/t13-/m0/s1
InChIKeyCKVYHYDYBJYPBM-ZDUSSCGKSA-N
XLogP0.74
TPSA173.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide (CID 155435465) is 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide is N#Cc1cccc(-c2nc(N)c(C(=O)NOCc3ncn[nH]3)c(O[C@H]3CCOC3)n2)c1.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide?
The InChIKey is CKVYHYDYBJYPBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N8O4/c20-7-11-2-1-3-12(6-11)17-24-16(21)15(19(25-17)31-13-4-5-29-8-13)18(28)27-30-9-14-22-10-23-26-14/h1-3,6,10,13H,4-5,8-9H2,(H,27,28)(H2,21,24,25)(H,22,23,26)/t13-/m0/s1.
What are the key properties of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).