[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

C18H25N5O6S — CID 134305389

IUPAC[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
SMILESCc1c(CN(NC(=O)O)C(N)=O)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C18H25N5O6S/c1-9(2)23-14(24)13-10(3)12(8-22(16(19)25)20-17(26)27)30-15(13)21(18(23)28)7-11-5-4-6-29-11/h9,11,20H,4-8H2,1-3H3,(H2,19,25)(H,26,27)
InChIKeyRCWYUDVCRPGUGW-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.36
Rot. Bonds5

About [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (PubChem CID 134305389) has the molecular formula C18H25N5O6S and a molecular weight of 439.49 g/mol. Its IUPAC name is [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.

Molecular Properties

Compound Name[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
PubChem CID134305389
Molecular FormulaC18H25N5O6S
Molecular Weight439.49 g/mol
Exact Mass439.15
IUPAC Name[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
SMILESCc1c(CN(NC(=O)O)C(N)=O)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C18H25N5O6S/c1-9(2)23-14(24)13-10(3)12(8-22(16(19)25)20-17(26)27)30-15(13)21(18(23)28)7-11-5-4-6-29-11/h9,11,20H,4-8H2,1-3H3,(H2,19,25)(H,26,27)
InChIKeyRCWYUDVCRPGUGW-UHFFFAOYSA-N
XLogP1.36
TPSA148.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299
tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158212394
tert-butyl 2-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158502107
3-ethyl-5-methyl-1-(oxolan-2-ylmethyl)-6-[(3-oxo-1H-pyrazol-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575291
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978
tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate
CID 134366490
6-[(2-amino-4,5-dihydroimidazol-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134322385
tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134384542
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384777
3-(2-methoxyethyl)-5-methyl-6-[(2-oxo-1H-imidazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574713
1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea
CID 150700700
6-acetyl-5-amino-1-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 2444983

Frequently Asked Questions

What is the IUPAC name of [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?
The IUPAC name of [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (CID 134305389) is [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.
What is the SMILES notation for [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?
The canonical SMILES for [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is Cc1c(CN(NC(=O)O)C(N)=O)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1.
What is the InChIKey of [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?
The InChIKey is RCWYUDVCRPGUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O6S/c1-9(2)23-14(24)13-10(3)12(8-22(16(19)25)20-17(26)27)30-15(13)21(18(23)28)7-11-5-4-6-29-11/h9,11,20H,4-8H2,1-3H3,(H2,19,25)(H,26,27).
What are the key properties of [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?
[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid has a molecular weight of 439.49 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is sourced from PubChem (CID 134305389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).