cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester

C18H28F3N5O2 — CID 69787557

IUPACtert-butyl N-[4-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CC1)NC2=NC=C(C(=N2)N(C)C)C(F)(F)F
InChIInChI=1S/C18H28F3N5O2/c1-17(2,3)28-16(27)24-12-8-6-11(7-9-12)23-15-22-10-13(18(19,20)21)14(25-15)26(4)5/h10-12H,6-9H2,1-5H3,(H,24,27)(H,22,23,25)
InChIKeyVWUPILNYDPMMDA-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.90
Rot. Bonds6

About cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester

cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester (PubChem CID 69787557) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namecis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester
PubChem CID69787557
Molecular FormulaC18H28F3N5O2
Molecular Weight403.40 g/mol
Exact Mass403.22
IUPAC Nametert-butyl N-[4-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CC1)NC2=NC=C(C(=N2)N(C)C)C(F)(F)F
InChIInChI=1S/C18H28F3N5O2/c1-17(2,3)28-16(27)24-12-8-6-11(7-9-12)23-15-22-10-13(18(19,20)21)14(25-15)26(4)5/h10-12H,6-9H2,1-5H3,(H,24,27)(H,22,23,25)
InChIKeyVWUPILNYDPMMDA-UHFFFAOYSA-N
XLogP3.90
TPSA79.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity516

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
t-Butyl 1-(5-fluoro-2-(methylthio)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 129853752
Ethyl 4-[(2-tert-butylpyrimidin-5-yl)methylamino]piperidine-1-carboxylate
CID 121554595
cis-N-(4-dimethylamino-5-trifluoromethyl-pyrimidin-2-yl)-cyclohexane-1,4-diamine
CID 23026786
tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate
CID 57722687
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 57990280
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
{4-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-cyclohexyl}-carbamic acid tert-butyl ester
CID 59845697
[1-(5-Fluoro-pyrimidin-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 60137802
tert-butyl N-[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66799308

Frequently Asked Questions

What is the IUPAC name of cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester?
The IUPAC name of cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester (CID 69787557) is tert-butyl N-[4-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester?
The canonical SMILES for cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester is CC(C)(C)OC(=O)NC1CCC(CC1)NC2=NC=C(C(=N2)N(C)C)C(F)(F)F.
What is the InChIKey of cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester?
The InChIKey is VWUPILNYDPMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-17(2,3)28-16(27)24-12-8-6-11(7-9-12)23-15-22-10-13(18(19,20)21)14(25-15)26(4)5/h10-12H,6-9H2,1-5H3,(H,24,27)(H,22,23,25).
What are the key properties of cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester?
cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester has a molecular weight of 403.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester is sourced from PubChem (CID 69787557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).