2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

C27H29N3O4 — CID 125005632

IUPAC2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C27H29N3O4/c1-33-25-11-5-4-9-21(25)24-10-6-14-30(24)27-28-16-22(26(31)32)23(29-27)17-34-20-13-12-18-7-2-3-8-19(18)15-20/h4-5,9,11-13,15-16,24H,2-3,6-8,10,14,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyUARXCQONZKFMBD-DEOSSOPVSA-N
MW459.55 g/mol
LogP4.98
Rot. Bonds7

About 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 125005632) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
PubChem CID125005632
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C27H29N3O4/c1-33-25-11-5-4-9-21(25)24-10-6-14-30(24)27-28-16-22(26(31)32)23(29-27)17-34-20-13-12-18-7-2-3-8-19(18)15-20/h4-5,9,11-13,15-16,24H,2-3,6-8,10,14,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyUARXCQONZKFMBD-DEOSSOPVSA-N
XLogP4.98
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (CID 125005632) is 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is COc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1.
What is the InChIKey of 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is UARXCQONZKFMBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-25-11-5-4-9-21(25)24-10-6-14-30(24)27-28-16-22(26(31)32)23(29-27)17-34-20-13-12-18-7-2-3-8-19(18)15-20/h4-5,9,11-13,15-16,24H,2-3,6-8,10,14,17H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 125005632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).