[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate

C25H25ClN4O4 — CID 87271714

IUPAC[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc1N(C)C
InChIInChI=1S/C25H25ClN4O4/c1-15(31)33-22-23(26)28-21(29-24(22)30(2)3)14-16-8-11-18(12-9-16)27-25(32)20-13-10-17-6-4-5-7-19(17)34-20/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,27,32)/t20-/m0/s1
InChIKeyGQURPFKRNZUSIV-FQEVSTJZSA-N
MW480.95 g/mol
LogP4.04
Rot. Bonds6

About [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate

[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate (PubChem CID 87271714) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
PubChem CID87271714
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc1N(C)C
InChIInChI=1S/C25H25ClN4O4/c1-15(31)33-22-23(26)28-21(29-24(22)30(2)3)14-16-8-11-18(12-9-16)27-25(32)20-13-10-17-6-4-5-7-19(17)34-20/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,27,32)/t20-/m0/s1
InChIKeyGQURPFKRNZUSIV-FQEVSTJZSA-N
XLogP4.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]phenyl]acetate
CID 58346188
2-[4-(Dimethylamino)-6-morpholin-4-yl-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514542
(2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 59622995
2-[4-(Dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid
CID 70856783
2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 87187236
[4-Chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 87271835
phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate
CID 88918820
[4-Chloro-6-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
CID 90754438
[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 90768406
[4-Chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91007376
[4-Chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91346400

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate (CID 87271714) is [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc1N(C)C.
What is the InChIKey of [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The InChIKey is GQURPFKRNZUSIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-15(31)33-22-23(26)28-21(29-24(22)30(2)3)14-16-8-11-18(12-9-16)27-25(32)20-13-10-17-6-4-5-7-19(17)34-20/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,27,32)/t20-/m0/s1.
What are the key properties of [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate has a molecular weight of 480.95 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate is sourced from PubChem (CID 87271714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).