N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H25N7O4S — CID 121398333

IUPACN-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cnn(C)c3)c2=O)cn1
InChIInChI=1S/C22H25N7O4S/c1-22(6-7-22)25-34(32,33)17-4-5-19-18(8-17)20(30)29(14-16-10-24-27(3)12-16)21(31)28(19)13-15-9-23-26(2)11-15/h4-5,8-12,25H,6-7,13-14H2,1-3H3
InChIKeyVBCRUIALCQNSTC-UHFFFAOYSA-N
MW483.55 g/mol
LogP0.56
Rot. Bonds7

About N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398333) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398333
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC NameN-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cnn(C)c3)c2=O)cn1
InChIInChI=1S/C22H25N7O4S/c1-22(6-7-22)25-34(32,33)17-4-5-19-18(8-17)20(30)29(14-16-10-24-27(3)12-16)21(31)28(19)13-15-9-23-26(2)11-15/h4-5,8-12,25H,6-7,13-14H2,1-3H3
InChIKeyVBCRUIALCQNSTC-UHFFFAOYSA-N
XLogP0.56
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398228
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144
N-[1-(fluoromethyl)cyclopropyl]-1-[(1-methylimidazol-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398180
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398280
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398333) is N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cnn(C)c3)c2=O)cn1.
What is the InChIKey of N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VBCRUIALCQNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-22(6-7-22)25-34(32,33)17-4-5-19-18(8-17)20(30)29(14-16-10-24-27(3)12-16)21(31)28(19)13-15-9-23-26(2)11-15/h4-5,8-12,25H,6-7,13-14H2,1-3H3.
What are the key properties of N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 483.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).