2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide

C20H21BrN4OS — CID 139215161

IUPAC2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)N=C(SCCCBr)N1
InChIInChI=1S/C20H21BrN4OS/c1-14-17(19(26)24-16-10-5-6-12-22-16)18(15-8-3-2-4-9-15)25-20(23-14)27-13-7-11-21/h2-6,8-10,12,18H,7,11,13H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDWWPLOJDYLWFSV-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.51
Rot. Bonds6

About 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide

2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 139215161) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID139215161
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)N=C(SCCCBr)N1
InChIInChI=1S/C20H21BrN4OS/c1-14-17(19(26)24-16-10-5-6-12-22-16)18(15-8-3-2-4-9-15)25-20(23-14)27-13-7-11-21/h2-6,8-10,12,18H,7,11,13H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDWWPLOJDYLWFSV-UHFFFAOYSA-N
XLogP4.51
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 136201717
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CID 71601251
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CID 838086
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CID 3528472
CID 3528472
CID 6615449
CID 6615449
CID 16187882
CID 16187882
CID 16393947
CID 16393947
CID 24982388
CID 24982388
CID 25161499
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CID 18470422
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CID 18470432
CID 18470432

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide (CID 139215161) is 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)N=C(SCCCBr)N1.
What is the InChIKey of 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is DWWPLOJDYLWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-14-17(19(26)24-16-10-5-6-12-22-16)18(15-8-3-2-4-9-15)25-20(23-14)27-13-7-11-21/h2-6,8-10,12,18H,7,11,13H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 139215161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).