(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C18H18N4O4 — CID 1272776

IUPAC(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)ccc1OC(C)C
InChIInChI=1S/C18H18N4O4/c1-9(2)25-12-5-4-10(6-13(12)24-3)14-11(7-19)16(20)26-18-15(14)17(23)21-8-22-18/h4-6,8-9,14H,20H2,1-3H3,(H,21,22,23)/t14-/m1/s1
InChIKeyNDGCCJZBHRDPJO-CQSZACIVSA-N
MW354.37 g/mol
LogP1.78
Rot. Bonds4

About (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 1272776) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID1272776
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)ccc1OC(C)C
InChIInChI=1S/C18H18N4O4/c1-9(2)25-12-5-4-10(6-13(12)24-3)14-11(7-19)16(20)26-18-15(14)17(23)21-8-22-18/h4-6,8-9,14H,20H2,1-3H3,(H,21,22,23)/t14-/m1/s1
InChIKeyNDGCCJZBHRDPJO-CQSZACIVSA-N
XLogP1.78
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(5S)-7-amino-4-oxo-5-pyridin-4-yl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 729848
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
6-amino-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 45035740
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
(4S)-6-amino-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7236449
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 1272776) is (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)ccc1OC(C)C.
What is the InChIKey of (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is NDGCCJZBHRDPJO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-9(2)25-12-5-4-10(6-13(12)24-3)14-11(7-19)16(20)26-18-15(14)17(23)21-8-22-18/h4-6,8-9,14H,20H2,1-3H3,(H,21,22,23)/t14-/m1/s1.
What are the key properties of (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 1272776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).