N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide

C27H31BrN10 — CID 54608530

IUPACN-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide
SMILESBr.C(=C\c1ccc2nc(-c3ccc(/C=C/C=N/NC4=NCCCN4)cc3)cn2c1)\C=N\NC1=NCCCN1
InChIInChI=1S/C27H30N10.BrH/c1(17-32-35-26-28-13-3-14-29-26)5-21-7-10-23(11-8-21)24-20-37-19-22(9-12-25(37)34-24)6-2-18-33-36-27-30-15-4-16-31-27;/h1-2,5-12,17-20H,3-4,13-16H2,(H2,28,29,35)(H2,30,31,36);1H/b5-1+,6-2-,32-17+,33-18+;
InChIKeyIMHYYRDPXALQSB-HOGJAAFJSA-N
MW575.52 g/mol
LogP3.45
Rot. Bonds7

About N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide

N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide (PubChem CID 54608530) has the molecular formula C27H31BrN10 and a molecular weight of 575.52 g/mol. Its IUPAC name is N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide
PubChem CID54608530
Molecular FormulaC27H31BrN10
Molecular Weight575.52 g/mol
Exact Mass574.19
IUPAC NameN-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide
SMILESBr.C(=C\c1ccc2nc(-c3ccc(/C=C/C=N/NC4=NCCCN4)cc3)cn2c1)\C=N\NC1=NCCCN1
InChIInChI=1S/C27H30N10.BrH/c1(17-32-35-26-28-13-3-14-29-26)5-21-7-10-23(11-8-21)24-20-37-19-22(9-12-25(37)34-24)6-2-18-33-36-27-30-15-4-16-31-27;/h1-2,5-12,17-20H,3-4,13-16H2,(H2,28,29,35)(H2,30,31,36);1H/b5-1+,6-2-,32-17+,33-18+;
InChIKeyIMHYYRDPXALQSB-HOGJAAFJSA-N
XLogP3.45
TPSA114.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide?
The IUPAC name of N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide (CID 54608530) is N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide.
What is the SMILES notation for N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide?
The canonical SMILES for N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide is Br.C(=C\c1ccc2nc(-c3ccc(/C=C/C=N/NC4=NCCCN4)cc3)cn2c1)\C=N\NC1=NCCCN1.
What is the InChIKey of N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide?
The InChIKey is IMHYYRDPXALQSB-HOGJAAFJSA-N. The full InChI is InChI=1S/C27H30N10.BrH/c1(17-32-35-26-28-13-3-14-29-26)5-21-7-10-23(11-8-21)24-20-37-19-22(9-12-25(37)34-24)6-2-18-33-36-27-30-15-4-16-31-27;/h1-2,5-12,17-20H,3-4,13-16H2,(H2,28,29,35)(H2,30,31,36);1H/b5-1+,6-2-,32-17+,33-18+;.
What are the key properties of N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide?
N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide has a molecular weight of 575.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-[4-[6-[(Z,3E)-3-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazinylidene)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enylidene]amino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrobromide is sourced from PubChem (CID 54608530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).