2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C24H34N8O4 — CID 146223703

IUPAC2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCN(C)C[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1
InChIInChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-7-6-19-17(13-31)12-27-22(28-19)30-8-9-32(18(15-30)14-29(4)5)21-25-10-16(11-26-21)20(33)34/h10-12,18H,6-9,13-15H2,1-5H3,(H,33,34)/t18-/m0/s1
InChIKeyRVYHUYZBMCKXIR-SFHVURJKSA-N
MW498.59 g/mol
LogP1.51
Rot. Bonds5

About 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 146223703) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID146223703
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCN(C)C[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1
InChIInChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-7-6-19-17(13-31)12-27-22(28-19)30-8-9-32(18(15-30)14-29(4)5)21-25-10-16(11-26-21)20(33)34/h10-12,18H,6-9,13-15H2,1-5H3,(H,33,34)/t18-/m0/s1
InChIKeyRVYHUYZBMCKXIR-SFHVURJKSA-N
XLogP1.51
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 146223703) is 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CN(C)C[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is RVYHUYZBMCKXIR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-7-6-19-17(13-31)12-27-22(28-19)30-8-9-32(18(15-30)14-29(4)5)21-25-10-16(11-26-21)20(33)34/h10-12,18H,6-9,13-15H2,1-5H3,(H,33,34)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146223703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).