[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate

C23H23ClN4O4 — CID 90754438

IUPAC[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc1N(C)C
InChIInChI=1S/C23H23ClN4O4/c1-15(29)32-20-21(24)26-19(27-22(20)28(2)3)13-16-9-11-18(12-10-16)25-23(30)31-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyDLSHKHJETUWQCD-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.46
Rot. Bonds7

About [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate

[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 90754438) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID90754438
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc1N(C)C
InChIInChI=1S/C23H23ClN4O4/c1-15(29)32-20-21(24)26-19(27-22(20)28(2)3)13-16-9-11-18(12-10-16)25-23(30)31-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyDLSHKHJETUWQCD-UHFFFAOYSA-N
XLogP4.46
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate (CID 90754438) is [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc1N(C)C.
What is the InChIKey of [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is DLSHKHJETUWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-15(29)32-20-21(24)26-19(27-22(20)28(2)3)13-16-9-11-18(12-10-16)25-23(30)31-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,30).
What are the key properties of [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
[4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 454.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 90754438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).