7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C19H25N5O2S2 — CID 46531092

IUPAC7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C19H25N5O2S2/c1-7-8-12-20-11(9-27-12)10-28-15-13-14(21-17(22-15)19(2,3)4)23(5)18(26)24(6)16(13)25/h9H,7-8,10H2,1-6H3
InChIKeyGIEPLEUNDFJGOJ-UHFFFAOYSA-N
MW419.58 g/mol
LogP3.03
Rot. Bonds5

About 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 46531092) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID46531092
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C19H25N5O2S2/c1-7-8-12-20-11(9-27-12)10-28-15-13-14(21-17(22-15)19(2,3)4)23(5)18(26)24(6)16(13)25/h9H,7-8,10H2,1-6H3
InChIKeyGIEPLEUNDFJGOJ-UHFFFAOYSA-N
XLogP3.03
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 46531092) is 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is CCCc1nc(CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cs1.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GIEPLEUNDFJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-7-8-12-20-11(9-27-12)10-28-15-13-14(21-17(22-15)19(2,3)4)23(5)18(26)24(6)16(13)25/h9H,7-8,10H2,1-6H3.
What are the key properties of 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 419.58 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46531092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).