N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine

C26H35N5O2 — CID 145234224

IUPACN-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCOCC2)cc1Nc1cc(C2CCN(C3COC3)CC2)nc(C)n1
InChIInChI=1S/C26H35N5O2/c1-17-11-21(14-27)24(12-23(17)19-5-9-32-10-6-19)30-26-13-25(28-18(2)29-26)20-3-7-31(8-4-20)22-15-33-16-22/h11-14,19-20,22,27H,3-10,15-16H2,1-2H3,(H,28,29,30)/b27-14+
InChIKeyHQQUJMYUQSFXCJ-MZJWZYIUSA-N
MW449.60 g/mol
LogP4.31
Rot. Bonds6

About N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine

N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 145234224) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine
PubChem CID145234224
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCOCC2)cc1Nc1cc(C2CCN(C3COC3)CC2)nc(C)n1
InChIInChI=1S/C26H35N5O2/c1-17-11-21(14-27)24(12-23(17)19-5-9-32-10-6-19)30-26-13-25(28-18(2)29-26)20-3-7-31(8-4-20)22-15-33-16-22/h11-14,19-20,22,27H,3-10,15-16H2,1-2H3,(H,28,29,30)/b27-14+
InChIKeyHQQUJMYUQSFXCJ-MZJWZYIUSA-N
XLogP4.31
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine?
The IUPAC name of N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine (CID 145234224) is N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCOCC2)cc1Nc1cc(C2CCN(C3COC3)CC2)nc(C)n1.
What is the InChIKey of N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine?
The InChIKey is HQQUJMYUQSFXCJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-17-11-21(14-27)24(12-23(17)19-5-9-32-10-6-19)30-26-13-25(28-18(2)29-26)20-3-7-31(8-4-20)22-15-33-16-22/h11-14,19-20,22,27H,3-10,15-16H2,1-2H3,(H,28,29,30)/b27-14+.
What are the key properties of N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine?
N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 449.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 145234224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).