[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

C27H28F3N5O4 — CID 91292916

IUPAC[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H28F3N5O4/c1-17(36)39-23-24(34(2)3)32-22(33-25(23)35-12-14-38-15-13-35)16-18-4-10-21(11-5-18)31-26(37)19-6-8-20(9-7-19)27(28,29)30/h4-11H,12-16H2,1-3H3,(H,31,37)
InChIKeyHMSRMSJOKMUHKC-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.17
Rot. Bonds7

About [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 91292916) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID91292916
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H28F3N5O4/c1-17(36)39-23-24(34(2)3)32-22(33-25(23)35-12-14-38-15-13-35)16-18-4-10-21(11-5-18)31-26(37)19-6-8-20(9-7-19)27(28,29)30/h4-11H,12-16H2,1-3H3,(H,31,37)
InChIKeyHMSRMSJOKMUHKC-UHFFFAOYSA-N
XLogP4.17
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91286580
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium
CID 56639961
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001
2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 162158000
[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
N-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 53164816
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 91292916) is [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is HMSRMSJOKMUHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-17(36)39-23-24(34(2)3)32-22(33-25(23)35-12-14-38-15-13-35)16-18-4-10-21(11-5-18)31-26(37)19-6-8-20(9-7-19)27(28,29)30/h4-11H,12-16H2,1-3H3,(H,31,37).
What are the key properties of [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 543.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 91292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).