4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide

C22H24N4O4 — CID 143679578

IUPAC4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
SMILESCC(C)=C(C)c1c(C2CC2)nc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)[nH]c1=O
InChIInChI=1S/C22H24N4O4/c1-11(2)12(3)18-19(14-5-6-14)25-20(26-21(18)28)22(29)23-9-13-4-7-16-15(8-13)24-17(27)10-30-16/h4,7-8,14H,5-6,9-10H2,1-3H3,(H,23,29)(H,24,27)(H,25,26,28)
InChIKeyFIPDBSJFHNFGNR-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.72
Rot. Bonds5

About 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide

4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide (PubChem CID 143679578) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
PubChem CID143679578
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
SMILESCC(C)=C(C)c1c(C2CC2)nc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)[nH]c1=O
InChIInChI=1S/C22H24N4O4/c1-11(2)12(3)18-19(14-5-6-14)25-20(26-21(18)28)22(29)23-9-13-4-7-16-15(8-13)24-17(27)10-30-16/h4,7-8,14H,5-6,9-10H2,1-3H3,(H,23,29)(H,24,27)(H,25,26,28)
InChIKeyFIPDBSJFHNFGNR-UHFFFAOYSA-N
XLogP2.72
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
5-cyano-4-(2-hydroxyethoxy)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
CID 59803096
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298722
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide
CID 25145533

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide (CID 143679578) is 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide is CC(C)=C(C)c1c(C2CC2)nc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)[nH]c1=O.
What is the InChIKey of 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The InChIKey is FIPDBSJFHNFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-11(2)12(3)18-19(14-5-6-14)25-20(26-21(18)28)22(29)23-9-13-4-7-16-15(8-13)24-17(27)10-30-16/h4,7-8,14H,5-6,9-10H2,1-3H3,(H,23,29)(H,24,27)(H,25,26,28).
What are the key properties of 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide is sourced from PubChem (CID 143679578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).