methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate

C27H26N4O3 — CID 59514551

IUPACmethyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C
InChIInChI=1S/C27H26N4O3/c1-31(2)26-22(16-25(32)34-3)17-28-24(30-26)14-18-8-12-23(13-9-18)29-27(33)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15,17H,14,16H2,1-3H3,(H,29,33)
InChIKeyKXOROMCZEJTOAL-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.25
Rot. Bonds7

About methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate

methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate (PubChem CID 59514551) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
PubChem CID59514551
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C
InChIInChI=1S/C27H26N4O3/c1-31(2)26-22(16-25(32)34-3)17-28-24(30-26)14-18-8-12-23(13-9-18)29-27(33)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15,17H,14,16H2,1-3H3,(H,29,33)
InChIKeyKXOROMCZEJTOAL-UHFFFAOYSA-N
XLogP4.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate (CID 59514551) is methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate is COC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.
What is the InChIKey of methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The InChIKey is KXOROMCZEJTOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-31(2)26-22(16-25(32)34-3)17-28-24(30-26)14-18-8-12-23(13-9-18)29-27(33)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15,17H,14,16H2,1-3H3,(H,29,33).
What are the key properties of methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate has a molecular weight of 454.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 59514551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).