2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C26H33N6O3+ — CID 20536399

IUPAC2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NC(C)=[N+]3CCC(c4cccnc4)CC3)nc2N)cc(OC)c1OC
InChIInChI=1S/C26H32N6O3/c1-17(32-10-7-19(8-11-32)20-6-5-9-28-15-20)30-26-29-16-21(25(27)31-26)12-18-13-22(33-2)24(35-4)23(14-18)34-3/h5-6,9,13-16,19H,7-8,10-12H2,1-4H3,(H2,27,29,31)/p+1
InChIKeyPSFCPFWDRCCOEM-UHFFFAOYSA-O
MW477.59 g/mol
LogP3.49
Rot. Bonds7

About 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 20536399) has the molecular formula C26H33N6O3+ and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID20536399
Molecular FormulaC26H33N6O3+
Molecular Weight477.59 g/mol
Exact Mass477.26
IUPAC Name2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NC(C)=[N+]3CCC(c4cccnc4)CC3)nc2N)cc(OC)c1OC
InChIInChI=1S/C26H32N6O3/c1-17(32-10-7-19(8-11-32)20-6-5-9-28-15-20)30-26-29-16-21(25(27)31-26)12-18-13-22(33-2)24(35-4)23(14-18)34-3/h5-6,9,13-16,19H,7-8,10-12H2,1-4H3,(H2,27,29,31)/p+1
InChIKeyPSFCPFWDRCCOEM-UHFFFAOYSA-O
XLogP3.49
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 20536399) is 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(NC(C)=[N+]3CCC(c4cccnc4)CC3)nc2N)cc(OC)c1OC.
What is the InChIKey of 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PSFCPFWDRCCOEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N6O3/c1-17(32-10-7-19(8-11-32)20-6-5-9-28-15-20)30-26-29-16-21(25(27)31-26)12-18-13-22(33-2)24(35-4)23(14-18)34-3/h5-6,9,13-16,19H,7-8,10-12H2,1-4H3,(H2,27,29,31)/p+1.
What are the key properties of 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 477.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-pyridin-3-ylpiperidin-1-ium-1-ylidene)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 20536399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).