2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine

C14H18ClN5S — CID 114864751

IUPAC2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCC(C)NCc1cc(Cl)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C14H18ClN5S/c1-8(2)18-7-9-5-10(15)3-4-11(9)21-14-19-12(16)6-13(17)20-14/h3-6,8,18H,7H2,1-2H3,(H4,16,17,19,20)
InChIKeyRGSVSMWPWFHNHG-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.94
Rot. Bonds5

About 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine

2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 114864751) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID114864751
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCC(C)NCc1cc(Cl)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C14H18ClN5S/c1-8(2)18-7-9-5-10(15)3-4-11(9)21-14-19-12(16)6-13(17)20-14/h3-6,8,18H,7H2,1-2H3,(H4,16,17,19,20)
InChIKeyRGSVSMWPWFHNHG-UHFFFAOYSA-N
XLogP2.94
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine (CID 114864751) is 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine is CC(C)NCc1cc(Cl)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is RGSVSMWPWFHNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-8(2)18-7-9-5-10(15)3-4-11(9)21-14-19-12(16)6-13(17)20-14/h3-6,8,18H,7H2,1-2H3,(H4,16,17,19,20).
What are the key properties of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 323.85 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 114864751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).