1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C24H31N5O3S — CID 100891499

IUPAC1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)C[C@H]2C)c1
InChIInChI=1S/C24H31N5O3S/c1-16-7-5-8-18(13-16)29-12-11-28(15-17(29)2)10-6-9-25-21(30)20-14-19-22(31)26(3)24(32)27(4)23(19)33-20/h5,7-8,13-14,17H,6,9-12,15H2,1-4H3,(H,25,30)/t17-/m1/s1
InChIKeyKXQAENFQXIEKMX-QGZVFWFLSA-N
MW469.61 g/mol
LogP1.94
Rot. Bonds6

About 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 100891499) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID100891499
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)C[C@H]2C)c1
InChIInChI=1S/C24H31N5O3S/c1-16-7-5-8-18(13-16)29-12-11-28(15-17(29)2)10-6-9-25-21(30)20-14-19-22(31)26(3)24(32)27(4)23(19)33-20/h5,7-8,13-14,17H,6,9-12,15H2,1-4H3,(H,25,30)/t17-/m1/s1
InChIKeyKXQAENFQXIEKMX-QGZVFWFLSA-N
XLogP1.94
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 100891499) is 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)C[C@H]2C)c1.
What is the InChIKey of 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KXQAENFQXIEKMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16-7-5-8-18(13-16)29-12-11-28(15-17(29)2)10-6-9-25-21(30)20-14-19-22(31)26(3)24(32)27(4)23(19)33-20/h5,7-8,13-14,17H,6,9-12,15H2,1-4H3,(H,25,30)/t17-/m1/s1.
What are the key properties of 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 100891499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).