2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine

C18H13FN4O4 — CID 1078701

IUPAC2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN4O4/c19-12-7-20-18(22-11-2-4-14-16(6-11)27-9-25-14)23-17(12)21-10-1-3-13-15(5-10)26-8-24-13/h1-7H,8-9H2,(H2,20,21,22,23)
InChIKeyKTHIFBNWRJRCBQ-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.56
Rot. Bonds4

About 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 1078701) has the molecular formula C18H13FN4O4 and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine
PubChem CID1078701
Molecular FormulaC18H13FN4O4
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN4O4/c19-12-7-20-18(22-11-2-4-14-16(6-11)27-9-25-14)23-17(12)21-10-1-3-13-15(5-10)26-8-24-13/h1-7H,8-9H2,(H2,20,21,22,23)
InChIKeyKTHIFBNWRJRCBQ-UHFFFAOYSA-N
XLogP3.56
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine (CID 1078701) is 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is KTHIFBNWRJRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4/c19-12-7-20-18(22-11-2-4-14-16(6-11)27-9-25-14)23-17(12)21-10-1-3-13-15(5-10)26-8-24-13/h1-7H,8-9H2,(H2,20,21,22,23).
What are the key properties of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 368.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 1078701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).