5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one

C22H29F2N3O3S — CID 138696401

IUPAC5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one
SMILESCOC1CCC(Nc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1
InChIInChI=1S/C22H29F2N3O3S/c1-30-14-6-2-12(3-7-14)25-17-10-16-19(21(24)20(17)23)22(29)27-18(26-16)11-31-15-8-4-13(28)5-9-15/h10,12-15,25,28H,2-9,11H2,1H3,(H,26,27,29)
InChIKeyUQNKOBZUKTYXJF-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.11
Rot. Bonds6

About 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one

5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one (PubChem CID 138696401) has the molecular formula C22H29F2N3O3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one
PubChem CID138696401
Molecular FormulaC22H29F2N3O3S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one
SMILESCOC1CCC(Nc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1
InChIInChI=1S/C22H29F2N3O3S/c1-30-14-6-2-12(3-7-14)25-17-10-16-19(21(24)20(17)23)22(29)27-18(26-16)11-31-15-8-4-13(28)5-9-15/h10,12-15,25,28H,2-9,11H2,1H3,(H,26,27,29)
InChIKeyUQNKOBZUKTYXJF-UHFFFAOYSA-N
XLogP4.11
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one (CID 138696401) is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one is COC1CCC(Nc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1.
What is the InChIKey of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one?
The InChIKey is UQNKOBZUKTYXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3S/c1-30-14-6-2-12(3-7-14)25-17-10-16-19(21(24)20(17)23)22(29)27-18(26-16)11-31-15-8-4-13(28)5-9-15/h10,12-15,25,28H,2-9,11H2,1H3,(H,26,27,29).
What are the key properties of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one?
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one has a molecular weight of 453.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 138696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).