6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine

C24H27ClFN5O2 — CID 118946232

IUPAC6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccnc(CN(CC2(c3ccc(F)cc3)CCOCC2)c2cc(Cl)nc(N)n2)c1C
InChIInChI=1S/C24H27ClFN5O2/c1-16-19(28-10-7-20(16)32-2)14-31(22-13-21(25)29-23(27)30-22)15-24(8-11-33-12-9-24)17-3-5-18(26)6-4-17/h3-7,10,13H,8-9,11-12,14-15H2,1-2H3,(H2,27,29,30)
InChIKeyOHUHTYCDMUCNHT-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.32
Rot. Bonds7

About 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine

6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine (PubChem CID 118946232) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
PubChem CID118946232
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccnc(CN(CC2(c3ccc(F)cc3)CCOCC2)c2cc(Cl)nc(N)n2)c1C
InChIInChI=1S/C24H27ClFN5O2/c1-16-19(28-10-7-20(16)32-2)14-31(22-13-21(25)29-23(27)30-22)15-24(8-11-33-12-9-24)17-3-5-18(26)6-4-17/h3-7,10,13H,8-9,11-12,14-15H2,1-2H3,(H2,27,29,30)
InChIKeyOHUHTYCDMUCNHT-UHFFFAOYSA-N
XLogP4.32
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine (CID 118946232) is 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine is COc1ccnc(CN(CC2(c3ccc(F)cc3)CCOCC2)c2cc(Cl)nc(N)n2)c1C.
What is the InChIKey of 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OHUHTYCDMUCNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-16-19(28-10-7-20(16)32-2)14-31(22-13-21(25)29-23(27)30-22)15-24(8-11-33-12-9-24)17-3-5-18(26)6-4-17/h3-7,10,13H,8-9,11-12,14-15H2,1-2H3,(H2,27,29,30).
What are the key properties of 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 471.96 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118946232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).