1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C23H24ClN6O4S+ — CID 118038294

IUPAC1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc([N+]2(C(N)=O)CCCc3ccc(C=O)nc32)ncc1Cl
InChIInChI=1S/C23H23ClN6O4S/c1-14(2)35(33,34)19-8-4-3-7-18(19)28-20-17(24)12-26-23(29-20)30(22(25)32)11-5-6-15-9-10-16(13-31)27-21(15)30/h3-4,7-10,12-14H,5-6,11H2,1-2H3,(H2-,25,26,28,29,32)/p+1
InChIKeyPQCZBQUPGZDHJB-UHFFFAOYSA-O
MW516.00 g/mol
LogP3.93
Rot. Bonds6

About 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038294) has the molecular formula C23H24ClN6O4S+ and a molecular weight of 516.00 g/mol. Its IUPAC name is 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038294
Molecular FormulaC23H24ClN6O4S+
Molecular Weight516.00 g/mol
Exact Mass515.13
IUPAC Name1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc([N+]2(C(N)=O)CCCc3ccc(C=O)nc32)ncc1Cl
InChIInChI=1S/C23H23ClN6O4S/c1-14(2)35(33,34)19-8-4-3-7-18(19)28-20-17(24)12-26-23(29-20)30(22(25)32)11-5-6-15-9-10-16(13-31)27-21(15)30/h3-4,7-10,12-14H,5-6,11H2,1-2H3,(H2-,25,26,28,29,32)/p+1
InChIKeyPQCZBQUPGZDHJB-UHFFFAOYSA-O
XLogP3.93
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038294) is 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc([N+]2(C(N)=O)CCCc3ccc(C=O)nc32)ncc1Cl.
What is the InChIKey of 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is PQCZBQUPGZDHJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23ClN6O4S/c1-14(2)35(33,34)19-8-4-3-7-18(19)28-20-17(24)12-26-23(29-20)30(22(25)32)11-5-6-15-9-10-16(13-31)27-21(15)30/h3-4,7-10,12-14H,5-6,11H2,1-2H3,(H2-,25,26,28,29,32)/p+1.
What are the key properties of 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).