N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

C15H19N3O2S — CID 58339649

IUPACN-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(OCCSC)cn2)cc1
InChIInChI=1S/C15H19N3O2S/c1-19-13-5-3-12(4-6-13)9-16-15-17-10-14(11-18-15)20-7-8-21-2/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,18)
InChIKeyDHQKFCWQNZZCDS-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.84
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (PubChem CID 58339649) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
PubChem CID58339649
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(OCCSC)cn2)cc1
InChIInChI=1S/C15H19N3O2S/c1-19-13-5-3-12(4-6-13)9-16-15-17-10-14(11-18-15)20-7-8-21-2/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,18)
InChIKeyDHQKFCWQNZZCDS-UHFFFAOYSA-N
XLogP2.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 71738065
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 71738710
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
5-methoxy-N-(2-methylsulfanylethyl)pyridin-2-amine
CID 106504113
N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 67248264
5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 58339653
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (CID 58339649) is N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is COc1ccc(CNc2ncc(OCCSC)cn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The InChIKey is DHQKFCWQNZZCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-19-13-5-3-12(4-6-13)9-16-15-17-10-14(11-18-15)20-7-8-21-2/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine has a molecular weight of 305.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 58339649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).