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

C25H25ClN4O4 — CID 87187236

IUPAC2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C25H25ClN4O4/c1-30(2)24-18(14-22(31)32)23(26)28-21(29-24)13-15-7-10-17(11-8-15)27-25(33)20-12-9-16-5-3-4-6-19(16)34-20/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,27,33)(H,31,32)/t20-/m0/s1
InChIKeyBWGGXLQPWBJNOG-FQEVSTJZSA-N
MW480.95 g/mol
LogP3.75
Rot. Bonds7

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

2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 87187236) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID87187236
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C25H25ClN4O4/c1-30(2)24-18(14-22(31)32)23(26)28-21(29-24)13-15-7-10-17(11-8-15)27-25(33)20-12-9-16-5-3-4-6-19(16)34-20/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,27,33)(H,31,32)/t20-/m0/s1
InChIKeyBWGGXLQPWBJNOG-FQEVSTJZSA-N
XLogP3.75
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 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) is 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is BWGGXLQPWBJNOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-30(2)24-18(14-22(31)32)23(26)28-21(29-24)13-15-7-10-17(11-8-15)27-25(33)20-12-9-16-5-3-4-6-19(16)34-20/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,27,33)(H,31,32)/t20-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 480.95 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[[(2S)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 87187236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).