6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C20H20ClN5O5S — CID 24567355

IUPAC6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20ClN5O5S/c1-3-6-26-18(29)12-5-4-11(21)9-13(12)23-20(26)32-10-14(27)15-16(22)25(7-8-31-2)19(30)24-17(15)28/h3-5,9H,1,6-8,10,22H2,2H3,(H,24,28,30)
InChIKeyDEJCFCVVAVLSDJ-UHFFFAOYSA-N
MW477.93 g/mol
LogP1.29
Rot. Bonds9

About 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 24567355) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID24567355
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC Name6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20ClN5O5S/c1-3-6-26-18(29)12-5-4-11(21)9-13(12)23-20(26)32-10-14(27)15-16(22)25(7-8-31-2)19(30)24-17(15)28/h3-5,9H,1,6-8,10,22H2,2H3,(H,24,28,30)
InChIKeyDEJCFCVVAVLSDJ-UHFFFAOYSA-N
XLogP1.29
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 42015397
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 55997545
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
6-amino-5-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42348811
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42409457
6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24571463
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 24567355) is 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is DEJCFCVVAVLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c1-3-6-26-18(29)12-5-4-11(21)9-13(12)23-20(26)32-10-14(27)15-16(22)25(7-8-31-2)19(30)24-17(15)28/h3-5,9H,1,6-8,10,22H2,2H3,(H,24,28,30).
What are the key properties of 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 477.93 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24567355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).