5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C20H23N5O3 — CID 90648964

IUPAC5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2c(C(=O)N[C@@H]3COCC[C@@H]3OCc3ccccc3)nnc2n1
InChIInChI=1S/C20H23N5O3/c1-13-10-14(2)25-18(23-24-20(25)21-13)19(26)22-16-12-27-9-8-17(16)28-11-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyRDIVLOYUJSJYDA-SJORKVTESA-N
MW381.44 g/mol
LogP1.85
Rot. Bonds5

About 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 90648964) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID90648964
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2c(C(=O)N[C@@H]3COCC[C@@H]3OCc3ccccc3)nnc2n1
InChIInChI=1S/C20H23N5O3/c1-13-10-14(2)25-18(23-24-20(25)21-13)19(26)22-16-12-27-9-8-17(16)28-11-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyRDIVLOYUJSJYDA-SJORKVTESA-N
XLogP1.85
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 90648964) is 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is Cc1cc(C)n2c(C(=O)N[C@@H]3COCC[C@@H]3OCc3ccccc3)nnc2n1.
What is the InChIKey of 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is RDIVLOYUJSJYDA-SJORKVTESA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-10-14(2)25-18(23-24-20(25)21-13)19(26)22-16-12-27-9-8-17(16)28-11-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1.
What are the key properties of 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90648964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).