2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide

C19H21Cl3N6O2 — CID 87504869

IUPAC2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(Cl)n1
InChIInChI=1S/C19H21Cl3N6O2/c1-3-6-23-17(29)12-9-13(27-19(22)26-12)28-7-4-11(5-8-28)25-18(30)16-15(21)14(20)10(2)24-16/h3,9,11,24H,1,4-8H2,2H3,(H,23,29)(H,25,30)
InChIKeyDXJUVNIOCKQFST-UHFFFAOYSA-N
MW471.78 g/mol
LogP3.39
Rot. Bonds6

About 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide

2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide (PubChem CID 87504869) has the molecular formula C19H21Cl3N6O2 and a molecular weight of 471.78 g/mol. Its IUPAC name is 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
PubChem CID87504869
Molecular FormulaC19H21Cl3N6O2
Molecular Weight471.78 g/mol
Exact Mass470.08
IUPAC Name2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(Cl)n1
InChIInChI=1S/C19H21Cl3N6O2/c1-3-6-23-17(29)12-9-13(27-19(22)26-12)28-7-4-11(5-8-28)25-18(30)16-15(21)14(20)10(2)24-16/h3,9,11,24H,1,4-8H2,2H3,(H,23,29)(H,25,30)
InChIKeyDXJUVNIOCKQFST-UHFFFAOYSA-N
XLogP3.39
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.78
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide?
The IUPAC name of 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) is 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide is C=CCNC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide?
The InChIKey is DXJUVNIOCKQFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N6O2/c1-3-6-23-17(29)12-9-13(27-19(22)26-12)28-7-4-11(5-8-28)25-18(30)16-15(21)14(20)10(2)24-16/h3,9,11,24H,1,4-8H2,2H3,(H,23,29)(H,25,30).
What are the key properties of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide?
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide has a molecular weight of 471.78 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide is sourced from PubChem (CID 87504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).