N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C25H36N7O3+ — CID 18545621

IUPACN-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCNC.COc1cc(Nc2nccc(-c3ccc([N+]4(C)CCNCC4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N6O3.C2H7N/c1-29(11-9-24-10-12-29)21-6-5-16(15-26-21)18-7-8-25-23(28-18)27-17-13-19(30-2)22(32-4)20(14-17)31-3;1-3-2/h5-8,13-15,24H,9-12H2,1-4H3,(H,25,27,28);3H,1-2H3/q+1;
InChIKeyDOOBBOHAZNBYIE-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.68
Rot. Bonds7

About N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 18545621) has the molecular formula C25H36N7O3+ and a molecular weight of 482.61 g/mol. Its IUPAC name is N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID18545621
Molecular FormulaC25H36N7O3+
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC NameN-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCNC.COc1cc(Nc2nccc(-c3ccc([N+]4(C)CCNCC4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N6O3.C2H7N/c1-29(11-9-24-10-12-29)21-6-5-16(15-26-21)18-7-8-25-23(28-18)27-17-13-19(30-2)22(32-4)20(14-17)31-3;1-3-2/h5-8,13-15,24H,9-12H2,1-4H3,(H,25,27,28);3H,1-2H3/q+1;
InChIKeyDOOBBOHAZNBYIE-UHFFFAOYSA-N
XLogP2.68
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-(dimethylamino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 69231092
4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]phenol
CID 135815278
N-(3,5-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10272121
N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10177326
N-(3-ethyl-4,5-dimethoxyphenyl)-4-[6-(3-ethylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 142616294
5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87365127
4-(1-benzofuran-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 171354201
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
CID 173047408
N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 18545620
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651
4-[6-(3-ethylpiperazin-1-yl)-3-pyridinyl]-N-(3-methoxy-4,5-dimethylphenyl)pyrimidin-2-amine
CID 142615716

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 18545621) is N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is CNC.COc1cc(Nc2nccc(-c3ccc([N+]4(C)CCNCC4)nc3)n2)cc(OC)c1OC.
What is the InChIKey of N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is DOOBBOHAZNBYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O3.C2H7N/c1-29(11-9-24-10-12-29)21-6-5-16(15-26-21)18-7-8-25-23(28-18)27-17-13-19(30-2)22(32-4)20(14-17)31-3;1-3-2/h5-8,13-15,24H,9-12H2,1-4H3,(H,25,27,28);3H,1-2H3/q+1;.
What are the key properties of N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 482.61 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;4-[6-(1-methylpiperazin-1-ium-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 18545621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).