N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine

C32H28N6O — CID 143517700

IUPACN,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine
SMILESC/N=C1\N=CC(C)C(c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)N1
InChIInChI=1S/C32H28N6O/c1-21-20-35-32(33-2)36-29(21)27-13-8-18-34-31(27)39-24-16-14-22(15-17-24)19-28-25-11-6-7-12-26(25)30(38-37-28)23-9-4-3-5-10-23/h3-18,20-21,29H,19H2,1-2H3,(H,33,36)
InChIKeyKKWJEJIZLSZPQA-UHFFFAOYSA-N
MW512.62 g/mol
LogP6.41
Rot. Bonds6

About N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine

N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine (PubChem CID 143517700) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine.

Molecular Properties

Compound NameN,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine
PubChem CID143517700
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC NameN,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine
SMILESC/N=C1\N=CC(C)C(c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)N1
InChIInChI=1S/C32H28N6O/c1-21-20-35-32(33-2)36-29(21)27-13-8-18-34-31(27)39-24-16-14-22(15-17-24)19-28-25-11-6-7-12-26(25)30(38-37-28)23-9-4-3-5-10-23/h3-18,20-21,29H,19H2,1-2H3,(H,33,36)
InChIKeyKKWJEJIZLSZPQA-UHFFFAOYSA-N
XLogP6.41
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine?
The IUPAC name of N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine (CID 143517700) is N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine.
What is the SMILES notation for N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine?
The canonical SMILES for N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine is C/N=C1\N=CC(C)C(c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)N1.
What is the InChIKey of N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine?
The InChIKey is KKWJEJIZLSZPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O/c1-21-20-35-32(33-2)36-29(21)27-13-8-18-34-31(27)39-24-16-14-22(15-17-24)19-28-25-11-6-7-12-26(25)30(38-37-28)23-9-4-3-5-10-23/h3-18,20-21,29H,19H2,1-2H3,(H,33,36).
What are the key properties of N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine?
N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine has a molecular weight of 512.62 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-6-[2-[4-[(4-phenylphthalazin-1-yl)methyl]phenoxy]-3-pyridinyl]-5,6-dihydro-1H-pyrimidin-2-imine is sourced from PubChem (CID 143517700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).