7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C25H29N5O4S — CID 4804317

IUPAC7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccco1
InChIInChI=1S/C25H29N5O4S/c1-14-11-17(15(2)30(14)12-16-9-8-10-34-16)18(31)13-35-21-19-20(26-23(27-21)25(3,4)5)28(6)24(33)29(7)22(19)32/h8-11H,12-13H2,1-7H3
InChIKeyQLHPUFYERPOTDW-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.36
Rot. Bonds6

About 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4804317) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4804317
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccco1
InChIInChI=1S/C25H29N5O4S/c1-14-11-17(15(2)30(14)12-16-9-8-10-34-16)18(31)13-35-21-19-20(26-23(27-21)25(3,4)5)28(6)24(33)29(7)22(19)32/h8-11H,12-13H2,1-7H3
InChIKeyQLHPUFYERPOTDW-UHFFFAOYSA-N
XLogP3.36
TPSA104.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-tert-butyl-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31120781
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4826478
7-tert-butyl-1,3-dimethyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840
7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24527264
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16544582
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16581180

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 4804317) is 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccco1.
What is the InChIKey of 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QLHPUFYERPOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-14-11-17(15(2)30(14)12-16-9-8-10-34-16)18(31)13-35-21-19-20(26-23(27-21)25(3,4)5)28(6)24(33)29(7)22(19)32/h8-11H,12-13H2,1-7H3.
What are the key properties of 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 495.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4804317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).