6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid

C18H21Cl2N5O5 — CID 68580265

IUPAC6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCCO)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O5/c1-9-13(19)14(20)15(21-9)16(27)22-10-2-4-25(5-3-10)12-8-11(17(28)29)23-18(24-12)30-7-6-26/h8,10,21,26H,2-7H2,1H3,(H,22,27)(H,28,29)
InChIKeyUXRSXPBFADCJMJ-UHFFFAOYSA-N
MW458.30 g/mol
LogP1.89
Rot. Bonds7

About 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid

6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid (PubChem CID 68580265) has the molecular formula C18H21Cl2N5O5 and a molecular weight of 458.30 g/mol. Its IUPAC name is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
PubChem CID68580265
Molecular FormulaC18H21Cl2N5O5
Molecular Weight458.30 g/mol
Exact Mass457.09
IUPAC Name6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCCO)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O5/c1-9-13(19)14(20)15(21-9)16(27)22-10-2-4-25(5-3-10)12-8-11(17(28)29)23-18(24-12)30-7-6-26/h8,10,21,26H,2-7H2,1H3,(H,22,27)(H,28,29)
InChIKeyUXRSXPBFADCJMJ-UHFFFAOYSA-N
XLogP1.89
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine-4-carboxylic acid
CID 68579903
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
CID 87504869
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide
CID 87505531
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-(2-methoxyethoxy)pyridine-4-carboxamide
CID 11751757
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
CID 69361200
N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 68579649
lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid
CID 44625715
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxypyridine-2-carboxamide
CID 86608342
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-oxazole-4-carboxylate
CID 69360773
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 68579908
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid (CID 68580265) is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCCO)n3)CC2)c(Cl)c1Cl.
What is the InChIKey of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid?
The InChIKey is UXRSXPBFADCJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O5/c1-9-13(19)14(20)15(21-9)16(27)22-10-2-4-25(5-3-10)12-8-11(17(28)29)23-18(24-12)30-7-6-26/h8,10,21,26H,2-7H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid?
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid has a molecular weight of 458.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68580265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).