3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile

C19H21BrN4O2 — CID 154624184

IUPAC3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1nc2n(c1C(=O)c1cc(Br)c(O)c(C#N)c1)CN(C(C)C)CC2
InChIInChI=1S/C19H21BrN4O2/c1-4-15-17(24-10-23(11(2)3)6-5-16(24)22-15)19(26)12-7-13(9-21)18(25)14(20)8-12/h7-8,11,25H,4-6,10H2,1-3H3
InChIKeyPNALYKORXOMYBF-UHFFFAOYSA-N
MW417.31 g/mol
LogP3.24
Rot. Bonds4

About 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile

3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile (PubChem CID 154624184) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
PubChem CID154624184
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1nc2n(c1C(=O)c1cc(Br)c(O)c(C#N)c1)CN(C(C)C)CC2
InChIInChI=1S/C19H21BrN4O2/c1-4-15-17(24-10-23(11(2)3)6-5-16(24)22-15)19(26)12-7-13(9-21)18(25)14(20)8-12/h7-8,11,25H,4-6,10H2,1-3H3
InChIKeyPNALYKORXOMYBF-UHFFFAOYSA-N
XLogP3.24
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile (CID 154624184) is 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile is CCc1nc2n(c1C(=O)c1cc(Br)c(O)c(C#N)c1)CN(C(C)C)CC2.
What is the InChIKey of 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The InChIKey is PNALYKORXOMYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-4-15-17(24-10-23(11(2)3)6-5-16(24)22-15)19(26)12-7-13(9-21)18(25)14(20)8-12/h7-8,11,25H,4-6,10H2,1-3H3.
What are the key properties of 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile has a molecular weight of 417.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 154624184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).