N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide

C16H29N5O3S — CID 129007971

IUPACN-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCC(C)C1OCCCC1Nc1cc(NCCCNS(C)(=O)=O)ncn1
InChIInChI=1S/C16H29N5O3S/c1-12(2)16-13(6-4-9-24-16)21-15-10-14(18-11-19-15)17-7-5-8-20-25(3,22)23/h10-13,16,20H,4-9H2,1-3H3,(H2,17,18,19,21)
InChIKeyBJGYVLSIFAUVMK-UHFFFAOYSA-N
MW371.51 g/mol
LogP1.44
Rot. Bonds9

About N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide

N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide (PubChem CID 129007971) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide
PubChem CID129007971
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC NameN-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCC(C)C1OCCCC1Nc1cc(NCCCNS(C)(=O)=O)ncn1
InChIInChI=1S/C16H29N5O3S/c1-12(2)16-13(6-4-9-24-16)21-15-10-14(18-11-19-15)17-7-5-8-20-25(3,22)23/h10-13,16,20H,4-9H2,1-3H3,(H2,17,18,19,21)
InChIKeyBJGYVLSIFAUVMK-UHFFFAOYSA-N
XLogP1.44
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide (CID 129007971) is N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide is CC(C)C1OCCCC1Nc1cc(NCCCNS(C)(=O)=O)ncn1.
What is the InChIKey of N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The InChIKey is BJGYVLSIFAUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S/c1-12(2)16-13(6-4-9-24-16)21-15-10-14(18-11-19-15)17-7-5-8-20-25(3,22)23/h10-13,16,20H,4-9H2,1-3H3,(H2,17,18,19,21).
What are the key properties of N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide?
N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide has a molecular weight of 371.51 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 129007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).