cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C19H21BrN4O — CID 162641020

IUPACcis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(-c3ncccn3)c(Br)n2)C1(C)C
InChIInChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
InChIKeyXIITZGMKUBIQRI-DZGCQCFKSA-N
MW401.31 g/mol
LogP4.48
Rot. Bonds4

About cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 162641020) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID162641020
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC Namecis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(-c3ncccn3)c(Br)n2)C1(C)C
InChIInChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
InChIKeyXIITZGMKUBIQRI-DZGCQCFKSA-N
XLogP4.48
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 162641020) is cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(-c3ncccn3)c(Br)n2)C1(C)C.
What is the InChIKey of cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is XIITZGMKUBIQRI-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1.
What are the key properties of cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 401.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162641020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).