5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine

C22H31N5O4 — CID 88960250

IUPAC5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCCCC1CCN(c2ncnc(NCc3cc(OC)c(OC)c(OC)c3)c2N=O)CC1
InChIInChI=1S/C22H31N5O4/c1-5-6-15-7-9-27(10-8-15)22-19(26-28)21(24-14-25-22)23-13-16-11-17(29-2)20(31-4)18(12-16)30-3/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,24,25)
InChIKeyKETDAZBLTJWBML-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.53
Rot. Bonds10

About 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine

5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 88960250) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID88960250
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCCCC1CCN(c2ncnc(NCc3cc(OC)c(OC)c(OC)c3)c2N=O)CC1
InChIInChI=1S/C22H31N5O4/c1-5-6-15-7-9-27(10-8-15)22-19(26-28)21(24-14-25-22)23-13-16-11-17(29-2)20(31-4)18(12-16)30-3/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,24,25)
InChIKeyKETDAZBLTJWBML-UHFFFAOYSA-N
XLogP4.53
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine (CID 88960250) is 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine is CCCC1CCN(c2ncnc(NCc3cc(OC)c(OC)c(OC)c3)c2N=O)CC1.
What is the InChIKey of 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is KETDAZBLTJWBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-6-15-7-9-27(10-8-15)22-19(26-28)21(24-14-25-22)23-13-16-11-17(29-2)20(31-4)18(12-16)30-3/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,24,25).
What are the key properties of 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine?
5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 429.52 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 88960250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).