N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide

C20H21N5O4S — CID 121398556

IUPACN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
SMILESC#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C20H21N5O4S/c1-4-9-24-17-6-5-15(30(28,29)22-20(2)7-8-20)10-16(17)18(26)25(19(24)27)13-14-11-21-23(3)12-14/h1,5-6,10-12,22H,7-9,13H2,2-3H3
InChIKeyCCQHYZNLSUTPDF-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.41
Rot. Bonds6

About N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide (PubChem CID 121398556) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
PubChem CID121398556
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
SMILESC#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C20H21N5O4S/c1-4-9-24-17-6-5-15(30(28,29)22-20(2)7-8-20)10-16(17)18(26)25(19(24)27)13-14-11-21-23(3)12-14/h1,5-6,10-12,22H,7-9,13H2,2-3H3
InChIKeyCCQHYZNLSUTPDF-UHFFFAOYSA-N
XLogP0.41
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide (CID 121398556) is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide is C#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The InChIKey is CCQHYZNLSUTPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-4-9-24-17-6-5-15(30(28,29)22-20(2)7-8-20)10-16(17)18(26)25(19(24)27)13-14-11-21-23(3)12-14/h1,5-6,10-12,22H,7-9,13H2,2-3H3.
What are the key properties of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide has a molecular weight of 427.49 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide is sourced from PubChem (CID 121398556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).