5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H17BrN8 — CID 59758042

IUPAC5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H17BrN8/c17-10-7-18-16(20-14-6-12(23-25-14)9-3-4-9)21-15(10)19-13-5-11(22-24-13)8-1-2-8/h5-9H,1-4H2,(H4,18,19,20,21,22,23,24,25)
InChIKeyNBVQHLDUKVRYKB-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.93
Rot. Bonds6

About 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 59758042) has the molecular formula C16H17BrN8 and a molecular weight of 401.27 g/mol. Its IUPAC name is 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID59758042
Molecular FormulaC16H17BrN8
Molecular Weight401.27 g/mol
Exact Mass400.08
IUPAC Name5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H17BrN8/c17-10-7-18-16(20-14-6-12(23-25-14)9-3-4-9)21-15(10)19-13-5-11(22-24-13)8-1-2-8/h5-9H,1-4H2,(H4,18,19,20,21,22,23,24,25)
InChIKeyNBVQHLDUKVRYKB-UHFFFAOYSA-N
XLogP3.93
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 59758042) is 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Brc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is NBVQHLDUKVRYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN8/c17-10-7-18-16(20-14-6-12(23-25-14)9-3-4-9)21-15(10)19-13-5-11(22-24-13)8-1-2-8/h5-9H,1-4H2,(H4,18,19,20,21,22,23,24,25).
What are the key properties of 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 401.27 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N,4-N-bis(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59758042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).