tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C22H31FN4O2 — CID 71055528

IUPACtert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(C)c1nc(CC2C=CC(F)=CC2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H31FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6,8-9,15H,7,10-14H2,1-5H3
InChIKeyRULLGKCKHJCYTQ-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 71055528) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID71055528
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Nametert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(C)c1nc(CC2C=CC(F)=CC2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H31FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6,8-9,15H,7,10-14H2,1-5H3
InChIKeyRULLGKCKHJCYTQ-UHFFFAOYSA-N
XLogP3.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 71055528) is tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CN(C)c1nc(CC2C=CC(F)=CC2)nc2c1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is RULLGKCKHJCYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6,8-9,15H,7,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 402.51 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 71055528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).