(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C18H23N3O4 — CID 126372567

IUPAC(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4/c1-18(2,3)16-11(9-19)14(20-17(22)21-16)10-7-12(23-4)15(25-6)13(8-10)24-5/h7-8,14H,1-6H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyNXFAJGIXGNWZDJ-CQSZACIVSA-N
MW345.40 g/mol
LogP2.89
Rot. Bonds4

About (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126372567) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126372567
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4/c1-18(2,3)16-11(9-19)14(20-17(22)21-16)10-7-12(23-4)15(25-6)13(8-10)24-5/h7-8,14H,1-6H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyNXFAJGIXGNWZDJ-CQSZACIVSA-N
XLogP2.89
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-tert-butyl-4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374431
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126376810
(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375204
(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373393
6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 170458603
(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373400
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374406
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374813
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098
cycloheptyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854808
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314

Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126372567) is (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is COc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc(OC)c1OC.
What is the InChIKey of (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is NXFAJGIXGNWZDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)16-11(9-19)14(20-17(22)21-16)10-7-12(23-4)15(25-6)13(8-10)24-5/h7-8,14H,1-6H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126372567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).