4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine

C21H25N5O2 — CID 112897265

IUPAC4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C21H25N5O2/c1-26(2)17-8-6-16(7-9-17)24-21-22-12-11-20(25-21)23-14-15-5-10-18(27-3)19(13-15)28-4/h5-13H,14H2,1-4H3,(H2,22,23,24,25)
InChIKeyCWBPQTAZLPTFSM-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.92
Rot. Bonds8

About 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine

4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 112897265) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID112897265
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C21H25N5O2/c1-26(2)17-8-6-16(7-9-17)24-21-22-12-11-20(25-21)23-14-15-5-10-18(27-3)19(13-15)28-4/h5-13H,14H2,1-4H3,(H2,22,23,24,25)
InChIKeyCWBPQTAZLPTFSM-UHFFFAOYSA-N
XLogP3.92
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897214
4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897317
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328
2-N-[4-(dimethylamino)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893245
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555
2-N-[(2-chlorophenyl)methyl]-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891792
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
4-N-(3-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
2-N-(4-ethylphenyl)-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892170

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (CID 112897265) is 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is COc1ccc(CNc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1OC.
What is the InChIKey of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CWBPQTAZLPTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-26(2)17-8-6-16(7-9-17)24-21-22-12-11-20(25-21)23-14-15-5-10-18(27-3)19(13-15)28-4/h5-13H,14H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 379.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112897265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).