N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide

C15H18F3N5O4S — CID 122574837

IUPACN-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide
SMILESCCn1c(=O)c2c(C)c(CN(NC=O)C(N)=O)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H18F3N5O4S/c1-3-21-11(25)10-8(2)9(6-23(13(19)26)20-7-24)28-12(10)22(14(21)27)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,26)(H,20,24)
InChIKeyDKMVSLREUMSIMB-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.05
Rot. Bonds7

About N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide

N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide (PubChem CID 122574837) has the molecular formula C15H18F3N5O4S and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide.

Molecular Properties

Compound NameN-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide
PubChem CID122574837
Molecular FormulaC15H18F3N5O4S
Molecular Weight421.40 g/mol
Exact Mass421.10
IUPAC NameN-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide
SMILESCCn1c(=O)c2c(C)c(CN(NC=O)C(N)=O)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H18F3N5O4S/c1-3-21-11(25)10-8(2)9(6-23(13(19)26)20-7-24)28-12(10)22(14(21)27)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,26)(H,20,24)
InChIKeyDKMVSLREUMSIMB-UHFFFAOYSA-N
XLogP1.05
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide?
The IUPAC name of N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide (CID 122574837) is N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide.
What is the SMILES notation for N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide?
The canonical SMILES for N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide is CCn1c(=O)c2c(C)c(CN(NC=O)C(N)=O)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide?
The InChIKey is DKMVSLREUMSIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O4S/c1-3-21-11(25)10-8(2)9(6-23(13(19)26)20-7-24)28-12(10)22(14(21)27)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,26)(H,20,24).
What are the key properties of N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide?
N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide has a molecular weight of 421.40 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]formamide is sourced from PubChem (CID 122574837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).