N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

C27H29FN4O3S — CID 58377128

IUPACN-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCOC)c(F)c3)n2)s1
InChIInChI=1S/C27H29FN4O3S/c1-5-6-24-32-25(18-13-17(2)14-20(15-18)34-4)26(36-24)22-9-10-29-27(31-22)30-19-7-8-23(21(28)16-19)35-12-11-33-3/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,29,30,31)
InChIKeyAWBRXCZMUHZCQD-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.44
Rot. Bonds11

About N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377128) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377128
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC NameN-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCOC)c(F)c3)n2)s1
InChIInChI=1S/C27H29FN4O3S/c1-5-6-24-32-25(18-13-17(2)14-20(15-18)34-4)26(36-24)22-9-10-29-27(31-22)30-19-7-8-23(21(28)16-19)35-12-11-33-3/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,29,30,31)
InChIKeyAWBRXCZMUHZCQD-UHFFFAOYSA-N
XLogP6.44
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377128) is N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCOC)c(F)c3)n2)s1.
What is the InChIKey of N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is AWBRXCZMUHZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-5-6-24-32-25(18-13-17(2)14-20(15-18)34-4)26(36-24)22-9-10-29-27(31-22)30-19-7-8-23(21(28)16-19)35-12-11-33-3/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,29,30,31).
What are the key properties of N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 508.62 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).