2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine

C20H27N3O2 — CID 133401655

IUPAC2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCC2CCOc3ccccc32)nc(C(C)(C)C)n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)19-22-15(13-24-4)11-18(23-19)21-12-14-9-10-25-17-8-6-5-7-16(14)17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,22,23)
InChIKeyNDULHOLLNYIEAR-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.90
Rot. Bonds5

About 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine

2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 133401655) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID133401655
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCC2CCOc3ccccc32)nc(C(C)(C)C)n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)19-22-15(13-24-4)11-18(23-19)21-12-14-9-10-25-17-8-6-5-7-16(14)17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,22,23)
InChIKeyNDULHOLLNYIEAR-UHFFFAOYSA-N
XLogP3.90
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115756563
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methoxybutan-1-amine
CID 115756534
2-tert-butyl-6-(methoxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-amine
CID 133400878
4-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)aniline
CID 104768223
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline
CID 104768255
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-fluoroaniline
CID 115756557
N-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 124618001
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-propan-2-ylaniline
CID 104768252
2-tert-butyl-N-(1-cyclopentylpiperidin-4-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133412075

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine (CID 133401655) is 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NCC2CCOc3ccccc32)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is NDULHOLLNYIEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)19-22-15(13-24-4)11-18(23-19)21-12-14-9-10-25-17-8-6-5-7-16(14)17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,22,23).
What are the key properties of 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine?
2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 341.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 133401655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).