N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C18H14FN3O — CID 134032116

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc3c2oc2ccccc23)cc1F
InChIInChI=1S/C18H14FN3O/c1-11-6-7-12(8-14(11)19)9-20-18-17-16(21-10-22-18)13-4-2-3-5-15(13)23-17/h2-8,10H,9H2,1H3,(H,20,21,22)
InChIKeyWSJCHHCKYUNIET-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.44
Rot. Bonds3

About N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 134032116) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID134032116
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc3c2oc2ccccc23)cc1F
InChIInChI=1S/C18H14FN3O/c1-11-6-7-12(8-14(11)19)9-20-18-17-16(21-10-22-18)13-4-2-3-5-15(13)23-17/h2-8,10H,9H2,1H3,(H,20,21,22)
InChIKeyWSJCHHCKYUNIET-UHFFFAOYSA-N
XLogP4.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
N-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 8005233
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-N-benzylpropanamide
CID 133279534
N-[2-(4-methylpyrazol-1-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 133281821
N-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 133487679
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile
CID 133299937
N-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2067836
N-[(Z)-(2-fluorophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300130
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-2,2-dimethylpropanamide
CID 60507824
N-(2-piperidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3599381
N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 75415291

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 134032116) is N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is Cc1ccc(CNc2ncnc3c2oc2ccccc23)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is WSJCHHCKYUNIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-11-6-7-12(8-14(11)19)9-20-18-17-16(21-10-22-18)13-4-2-3-5-15(13)23-17/h2-8,10H,9H2,1H3,(H,20,21,22).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 307.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 134032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).