5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

C21H28N6O3 — CID 58944983

IUPAC5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]C(C)(C)C(N)C1CCN(c2cc(N)c3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C21H28N6O3/c1-21(2,24-3)18(23)11-7-8-26(10-11)14-9-13(22)15-16(17(14)30-4)27(12-5-6-12)20(29)25-19(15)28/h9,11-12,18H,5-8,10,22-23H2,1-2,4H3,(H,25,28,29)
InChIKeyRAWWECGMKYEMET-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.47
Rot. Bonds5

About 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (PubChem CID 58944983) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
PubChem CID58944983
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]C(C)(C)C(N)C1CCN(c2cc(N)c3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C21H28N6O3/c1-21(2,24-3)18(23)11-7-8-26(10-11)14-9-13(22)15-16(17(14)30-4)27(12-5-6-12)20(29)25-19(15)28/h9,11-12,18H,5-8,10,22-23H2,1-2,4H3,(H,25,28,29)
InChIKeyRAWWECGMKYEMET-UHFFFAOYSA-N
XLogP1.47
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 87898589
CID 87898589
1-cyclopropyl-7-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372277
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
1-cyclopropyl-7-[3-[1-(2-isocyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944870
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione
CID 59074304
7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
CID 10431617
7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride
CID 10386082
7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 59074217
1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944854
3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
CID 69451838
N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
CID 58945127
7-[3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-3-methoxy-8-methylquinolin-2-one
CID 130276659

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (CID 58944983) is 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is [C-]#[N+]C(C)(C)C(N)C1CCN(c2cc(N)c3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1.
What is the InChIKey of 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The InChIKey is RAWWECGMKYEMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-21(2,24-3)18(23)11-7-8-26(10-11)14-9-13(22)15-16(17(14)30-4)27(12-5-6-12)20(29)25-19(15)28/h9,11-12,18H,5-8,10,22-23H2,1-2,4H3,(H,25,28,29).
What are the key properties of 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione has a molecular weight of 412.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 58944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).