(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium

C20H24N7O2+ — CID 123760565

IUPAC(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
SMILESCCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc3cccnc3c2)n1
InChIInChI=1S/C20H23N7O2/c1-4-16(18(22)29)27(2,3)20-24-11-14(17(21)28)19(26-20)25-13-8-7-12-6-5-9-23-15(12)10-13/h5-11,16H,4H2,1-3H3,(H4-,21,22,23,24,25,26,28,29)/p+1
InChIKeyFIWNSQZHAVKZGS-UHFFFAOYSA-O
MW394.46 g/mol
LogP1.70
Rot. Bonds7

About (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium

(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium (PubChem CID 123760565) has the molecular formula C20H24N7O2+ and a molecular weight of 394.46 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
PubChem CID123760565
Molecular FormulaC20H24N7O2+
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
SMILESCCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc3cccnc3c2)n1
InChIInChI=1S/C20H23N7O2/c1-4-16(18(22)29)27(2,3)20-24-11-14(17(21)28)19(26-20)25-13-8-7-12-6-5-9-23-15(12)10-13/h5-11,16H,4H2,1-3H3,(H4-,21,22,23,24,25,26,28,29)/p+1
InChIKeyFIWNSQZHAVKZGS-UHFFFAOYSA-O
XLogP1.70
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium
CID 123701423
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 46185385
6-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
CID 123570338
2-[2-(methylamino)propylamino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 143890450
6-[(1-amino-1-oxobutan-2-yl)-methylamino]-5-fluoro-2-(quinolin-5-ylamino)pyridine-3-carboxamide
CID 123761741
(2R)-2-amino-3-methylbutanamide;2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(quinolin-7-ylamino)pyrimidine-5-carboxamide;(2R)-2-[[5-cyano-4-(quinolin-7-ylmethyl)pyrimidin-2-yl]amino]-3-methylbutanamide;2,4-dichloropyrimidine-5-carbonitrile;quinolin-7-amine;hydrochloride
CID 158686870
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867
[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
CID 123330099
N-(6-chloro-5-ethylpyrazin-2-yl)quinolin-7-amine
CID 89011070
6-[amino(4-oxobutan-2-yl)amino]-5-fluoro-2-(naphthalen-2-ylamino)pyridine-3-carboxamide
CID 87426784
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium?
The IUPAC name of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium (CID 123760565) is (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium?
The canonical SMILES for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium is CCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc3cccnc3c2)n1.
What is the InChIKey of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium?
The InChIKey is FIWNSQZHAVKZGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N7O2/c1-4-16(18(22)29)27(2,3)20-24-11-14(17(21)28)19(26-20)25-13-8-7-12-6-5-9-23-15(12)10-13/h5-11,16H,4H2,1-3H3,(H4-,21,22,23,24,25,26,28,29)/p+1.
What are the key properties of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium?
(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium has a molecular weight of 394.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium is sourced from PubChem (CID 123760565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).