N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine

C23H22FN3O — CID 146319587

IUPACN,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1nc(F)ncc1C
InChIInChI=1S/C23H22FN3O/c1-5-27(6-2)16-8-10-18-20(12-16)28-19-11-14(3)7-9-17(19)21(18)22-15(4)13-25-23(24)26-22/h7-13H,3,5-6H2,1-2,4H3
InChIKeyBMPDPZZGTFIOKK-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.53
Rot. Bonds4

About N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine

N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine (PubChem CID 146319587) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine.

Molecular Properties

Compound NameN,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
PubChem CID146319587
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC NameN,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1nc(F)ncc1C
InChIInChI=1S/C23H22FN3O/c1-5-27(6-2)16-8-10-18-20(12-16)28-19-11-14(3)7-9-17(19)21(18)22-15(4)13-25-23(24)26-22/h7-13H,3,5-6H2,1-2,4H3
InChIKeyBMPDPZZGTFIOKK-UHFFFAOYSA-N
XLogP3.53
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
N,N-diethyl-6-methylidene-9-pyridin-3-ylxanthen-3-amine
CID 146319584
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
9-(4-aminophenyl)-N,N-dimethyl-6-methylidenexanthen-3-amine
CID 21053809
N,N-diethyl-6-methylidenexanthen-3-amine
CID 90961731
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
CID 158643512
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
9-[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]-3-methyl-6-methylidenexanthene
CID 59630545
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene
CID 123715715
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
CID 122174015
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine?
The IUPAC name of N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine (CID 146319587) is N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine.
What is the SMILES notation for N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine?
The canonical SMILES for N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine is C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1nc(F)ncc1C.
What is the InChIKey of N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine?
The InChIKey is BMPDPZZGTFIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-5-27(6-2)16-8-10-18-20(12-16)28-19-11-14(3)7-9-17(19)21(18)22-15(4)13-25-23(24)26-22/h7-13H,3,5-6H2,1-2,4H3.
What are the key properties of N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine?
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine has a molecular weight of 375.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine is sourced from PubChem (CID 146319587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).